Página 1 dos resultados de 43 itens digitais encontrados em 0.000 segundos

- WILEY-BLACKWELL
- Biblioteca Digitais de Teses e Dissertações da USP
- Universidade Federal do Rio Grande do Sul
- Konrad Georg Weil, Alarich Weiss
- American Institute of Physics (AIP)
- Molecular Diversity Preservation International (MDPI)
- Oxford University Press
- Massachusetts Institute of Technology
- Universidade Rice
- Elsevier B.V.; IOP Publishing Ltd.
- IOP Publishing
- Universidade Cornell
- Mais Publicadores...

## Electronic Structure and Chemical Bonding in the Ground and Low-Lying Electronic States of Ta(2)

Fonte: WILEY-BLACKWELL
Publicador: WILEY-BLACKWELL

Tipo: Artigo de Revista Científica

ENG

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#transition metal diatomic#CASPT2#Ta(2)#2ND-ORDER PERTURBATION-THEORY#DENSITY-FUNCTIONAL THEORY#SPECTROSCOPY#IONIZATION#CLUSTERS#CHEMISTRY#MOLECULE#DIMERS

The electronic structure and chemical bonding of the ground and low-lying Lambda - S and Omega states of Ta(2) were investigated at the multiconfiguration second-order perturbation theory (CASSCF//CASPT2) level. The ground state of Ta(2) is computed to be a X(3)Sigma(-)(g) state (R(e) = 2.120 angstrom, omega(e) = 323 cm(-1), and D(e) = 4.65 eV), with two low-lying singlet states close to it (a(1) Sigma(+)(g) : T(e) = 409 cm(-1), R(e) = 2.131 angstrom, and omega(e) = 313 cm(-1); b(1) Gamma(g): T(e) = 1, 038 cm(-1), R(e) = 2.127 angstrom, and omega(e) = 316 cm(-1)). These electronic states are derived from the same electronic configuration: vertical bar 13 sigma(2)(g)14 sigma(2)(g)7 delta(2)(g)13 pi(4)(u)>. The effective bond order of the X(3) Sigma(-)(g) state is 4.52, which indicates that the Ta atoms are bound by a quintuple chemical bond. The a(1) Sigma(+)(g) state interacts strongly with the X(3)Sigma(-)(g) g ground state by a second-order spin-orbit interaction, giving rise to the (1)0(g)(+) (ground state) (dominated by the X(3)Sigma(-)(g) Lambda - S ground state) and (9)0(g)(+) (dominated by the a(1) Sigma(+)(g) Lambda - S state) Omega states. These results are in line with those reported for the group 5B homonuclear transition metal diatomics. (C) 2010 Wiley Periodicals...

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## Estudo teórico do radical CAs e da adsorção de As e AsH3 na superfície C(100) do diamante; Theoretical study of the CAs radical and of the adsorption of As and AsH3 on diamond C(100) surface

Fonte: Biblioteca Digitais de Teses e Dissertações da USP
Publicador: Biblioteca Digitais de Teses e Dissertações da USP

Tipo: Tese de Doutorado
Formato: application/pdf

Publicado em 21/03/2014
PT

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#Computational chemistry#Diatômicas#Diatomics#Físico-química#Mecânica quântica#Métodos QM/MM#Physical chemistry#QM/MM methods#Quantum mechanics#Química computacional#Química de superfície

A química computacional, uma importante e crescente área da química teórica, vem sendo empregada com grande sucesso no entendimento dos mais variados tipos de sistemas químicos. Focando na interação entre arsênio e carbono, o presente trabalho apresenta duas situações distintas: uma que engloba o menor sistema formado entre eles, o radical CAs, e outra que traz a interação da superfície C(100) do diamante com o átomo de arsênio e a sua forma hidreto, ou seja, os sistemas C(100)+As e C(100)+AsH3. No primeiro caso, um tratamento de alto nível de correlação eletrônica (MRCI/aV5Z) é feito, permitindo se obter as propriedades espectroscópicas associados aos estados eletrônicos de mais baixa energia do radical. No estudo envolvendo a superfície C(100), dois modelos distintos de aglomerados foram adotados na representação do sólido: o modelo QM (C15H16) e o QM/MM (C292H120). A aproximação híbrida é baseada no método SIMOMM que é indicado para o tratamento de superfícies sólidas. Os dados estruturais e energéticos dos pontos de mínimos identificados nas duas diferentes aproximações foram contrastados, sugerindo que o modelo de aglomerado QM/MM é capaz de representar melhor o problema real.; Computational chemistry...

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## Influência de parâmetros moleculares em funções de correlação temporal na dinâmica de solvatação mecânica; Influence of molecular parameters on time correlations functions of mechanical solvation dynamics

Fonte: Universidade Federal do Rio Grande do Sul
Publicador: Universidade Federal do Rio Grande do Sul

Tipo: Tese de Doutorado
Formato: application/pdf

POR

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#Molecular parameters#Dinamica molecular#Time correlation function#Solvatacao#Mechanical solvation dynamics#Simulação computacional#Solvation energy#Binary and ternary correlations#Repulsive and attractive correlations#Relaxation mechanisms#Translation and rotation

No presente trabalho descrevemos nossos resultados relativos à investigação da dinâmica de solvatação mecânica por meio de simulações por dinâmica molecular, respeitando o regime da resposta linear, em sistemas-modelo de argônio líquido com um soluto monoatômico ou diatômico dissolvido. Estudamos sistematicamente a influência dos parâmetros moleculares dos solutos (tamanho, polarizabilidade) e da densidade frente a vários modelos de solvatação. Funções de Correlação Temporal da Energia de Solvatação foram calculadas com relação à correlações de n-corpos (n = 2; 3) distinguindo interações repulsivas e atrativas para ambos os sistemas líquidos. Também obtivemos segundas derivadas temporais dessas funções referindo-se à parcelas translacionais, rotacionais e roto-translacionais na solução do diatômico. Encontramos que funções de correlação temporal coletivas podem ser razoavelmente bem aproximadas por correlações binárias a densidades baixas e, a densidades altas, correlações ternárias tornam-se mais importantes produzindo um descorrelacionamento mais rápido das funções coletivas devido a efeitos de cancelamento parciais. As funções de correlação para interações repulsivas e atrativas exibem comportamentos dinâmicos independentes do modelo de solvatação devido a fatores de escalonamento linear que afetam apenas as amplitudes das dessas funções de correlação temporal. Em geral...

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## Thermophysical properties of alkali metal vapours. Part I.A - prediction and correlation of transport properties for monatomic systems

Fonte: Konrad Georg Weil, Alarich Weiss
Publicador: Konrad Georg Weil, Alarich Weiss

Tipo: Artigo de Revista Científica

Publicado em /11/1993
ENG

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Copyright © 1993 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.; Article first published online: 8 MAY 2010.; New calculations of the collision integrals for the singlet potential functions involved in the determination of viscosity, thermal conductivity and self-diffusion coefficients of the monatomic alkali metal vapours are presented. An interpolation procedure for the calculation of the monatomic systems transport coefficients in a large temperature range is provided. This is based on temperature correlations of the collision integrals for the singlet and triplet potential functions. The calculations have been carried out using a new potential function for the ground singlet state of the alkali diatomics. This is a recent version of the Extended Hartree-Fock Approximate Correlation Energy (EHFACE2U), proposed by Varandas et al., which is believed to give a correct description of the potential energy to vanishing internuclear distances. The results which are compared with previous calculations, are intended to be utilized in Part II of this paper in order to assess available experimental data on the viscosity and thermal conductivity coefficients of the alkali metal vapours.

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## Double-valued potential energy surface for H2O derived from accurate ab initio data and including long-range interactions

Fonte: American Institute of Physics (AIP)
Publicador: American Institute of Physics (AIP)

Tipo: Artigo de Revista Científica

Publicado em //2003
ENG

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In a recent work we have been able to model the long-range interactions within the H2O molecule.
Using these long-range energy terms, a complete potential energy surface has been obtained by
fitting high-quality ab initio energies to a double-valued functional form in order to describe the
crossing between the two lowest-potential-energy surfaces. The two diabatic surfaces are
represented using the double many-body expansion model, and the crossing term is represented
using a three-body energy function. To warrant a coherent and accurate description for all the
dissociation channels we have refitted the potential energy functions for the H2(3Su
1), OH(2P),
and OH(2S) diatomics. To represent the three-body extended Hartree–Fock nonelectrostatic energy
terms, V1 , V2 , and V12 , we have chosen a polynomial on the symmetric coordinates times a range
factor in a total of 148 coefficients. Although we have not used spectroscopic data in the fitting
procedure, vibrational calculations, performed in this new surface using the DVR3D program suite,
show a reasonable agreement with experimental data. We have also done a preliminary
quasiclassical trajectory study ~300 K!. Our rate constant for the reaction O(1D)1H2(1Sg
1)
!OH(2P)1H(2S)...

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## Theoretical prediction of the vibrational spectra of group IB trimers

Fonte: PubMed
Publicador: PubMed

Tipo: Artigo de Revista Científica

Publicado em /10/1980
EN

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The molecular structures of the group IB trimers, Cu3, Ag3, and Au3, have been determined by using the semi-empirical diatomics-in-molecules theory. The trimers are found to have C2v symmetry with bond angles between 65° and 80°. The trimers are bound with respect to dissociation to the asymptotic limit of an atom plus a diatom. The binding energies per atom for Cu3, Ag3, and Au3 are 1.08, 0.75, and 1.16 eV, respectively. The vibrational frequencies of the trimers have been determined for comparison with experimental results. The vibrational frequencies are characterized by low values for the bending and asymmetric stretch modes. The frequency of the symmetric stretch of the trimer is higher than the stretching frequency of the corresponding diatomic. A detailed comparison of the theoretical results with the previously measured Raman spectra of matrix isolated Ag3 is presented.

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## Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

Fonte: Molecular Diversity Preservation International (MDPI)
Publicador: Molecular Diversity Preservation International (MDPI)

Tipo: Artigo de Revista Científica

Publicado em 02/06/2008
EN

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The bonding situation in mercury-alkali diatomics HgA (2Σ+) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated De values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the De values of HgA+(1Σ+) diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed.

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## Update of the Diatom EST Database: a new tool for digital transcriptomics

Fonte: Oxford University Press
Publicador: Oxford University Press

Tipo: Artigo de Revista Científica

EN

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The Diatom Expressed Sequence Tag (EST) Database was constructed to provide integral access to ESTs from these ecologically and evolutionarily interesting microalgae. It has now been updated with 130 000 Phaeodactylum tricornutum ESTs from 16 cDNA libraries and 77 000 Thalassiosira pseudonana ESTs from seven libraries, derived from cells grown in different nutrient and stress regimes. The updated relational database incorporates results from statistical analyses such as log-likelihood ratios and hierarchical clustering, which help to identify differentially expressed genes under different conditions, and allow similarities in gene expression in different libraries to be investigated in a functional context. The database also incorporates links to the recently sequenced genomes of P. tricornutum and T. pseudonana, enabling an easy cross-talk between the expression pattern of diatom orthologs and the genome browsers. These improvements will facilitate exploration of diatom responses to conditions of ecological relevance and will aid gene function identification of diatom-specific genes and in silico gene prediction in this largely unexplored class of eukaryotes. The updated Diatom EST Database is available at http://www.biologie.ens.fr/diatomics/EST3.

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## Accurate Molecular Polarizabilities Based on Continuum Electrostatics

Fonte: PubMed
Publicador: PubMed

Tipo: Artigo de Revista Científica

EN

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A novel approach for representing the intramolecular polarizability as a continuum dielectric is introduced to account for molecular electronic polarization. It is shown, using a finite-difference solution to the Poisson equation, that the Electronic Polarization from Internal Continuum (EPIC) model yields accurate gas-phase molecular polarizability tensors for a test set of 98 challenging molecules composed of heteroaromatics, alkanes and diatomics. The electronic polarization originates from a high intramolecular dielectric that produces polarizabilities consistent with B3LYP/aug-cc-pVTZ and experimental values when surrounded by vacuum dielectric. In contrast to other approaches to model electronic polarization, this simple model avoids the polarizability catastrophe and accurately calculates molecular anisotropy with the use of very few fitted parameters and without resorting to auxiliary sites or anisotropic atomic centers. On average, the unsigned error in the average polarizability and anisotropy compared to B3LYP are 2% and 5%, respectively. The correlation between the polarizability components from B3LYP and this approach lead to a R2 of 0.990 and a slope of 0.999. Even the F2 anisotropy, shown to be a difficult case for existing polarizability models...

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## Reaction mechanisms for catalytic partial oxidation systems : application to ethylene epoxidation

Fonte: Massachusetts Institute of Technology
Publicador: Massachusetts Institute of Technology

Tipo: Tese de Doutorado
Formato: 395 p.; 18307999 bytes; 18337207 bytes; application/pdf; application/pdf

ENG

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With the rapid advances in kinetic modeling, building elementary surface mechanisms have become vital to understand the complex chemistry for catalytic partial oxidation systems. Given that there is selected experimental knowledge on surface species and a large number of unknown thermochemical, rate parameters, the challenge is to integrate the knowledge to identify all the important species and accurately estimate the parameters to build a detailed surface mechanism. This thesis presents computational methodology for quickly calculating thermodynamically consistent temperature/coverage-dependent heats of formation, heat capacities and entropies, correction approach for improving accuracy in heats of formation predicted by composite G3- based quantum chemistry methods, and detailed surface mechanism for explaining selectivity in ethylene epoxidation. Basis of the computational methodology is the Unity Bond Index- Quadratic Exponential Potential (UBI-QEP) approach, which applies quadratic exponential potential to model interaction energies between atoms and additive pairwise energies to compute total energy of an adsorbed molecule. By minimizing the total energy subject to bond order constraint, formulas for chemisorption enthalpies have been derived for surface species bound to on-top...

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## CLUSTER STUDIES WITHIN A SUPERSONIC MOLECULAR BEAM

Fonte: Universidade Rice
Publicador: Universidade Rice

ENG

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A novel technique for the production of metal and semiconductor clusters based on laser vaporization within the throat of a pulsed supersonic molecular beam nozzle has been developed within our lab. An outline of the overall experimental equipment and detection schemes used for both producing and probing the clusters within the beam will be delineated. A number of studies using this technique have been carried out in an effort to investigate some of the fundamental physical properties such as bonding and reactivities of these species.
The first set of spectroscopic investigations is concerned with the nature of the metal-metal bond in transition metal diatomics. Studies of certain homonuclear transition metal diatomics were conducted using high resolution resonant two-photon ionization spectroscopy in an effort to obtain gas phase data on both the ground state bond lengths and vibrational frequencies of these species. These investigations, as exemplified by chromium dimer, attempted to determine the contribution of the d-orbitals to bonding. Also, data from similar studies on V(,2), Mo(,2), and Ni(,2) is represented in tabular form.
Subsequently, our spectroscopic investigation of the astrophysically important triatomic molecule, silicon dicarbide...

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## Hemiquantal treatment of low energy p+H2 collisions

Fonte: Elsevier B.V.; IOP Publishing Ltd.
Publicador: Elsevier B.V.; IOP Publishing Ltd.

Tipo: Artigo de Revista Científica

ENG

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We present calculations of charge exchange and vibrational excitation cross sections in low energy p+H2 collisions. These cross sections are obtained by means of an hemiquantal treatment which uses Diatomics In Molecules (DIM) diabatic wavefunctions of the H3+ molecule. The hemiquantal approach allows to distinguish the nonreactive, dissociative and nuclear exchange contributions to the electronic reaction paths

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## Asymptotic model for shape resonance control of diatomics by intense non-resonant light

Fonte: IOP Publishing
Publicador: IOP Publishing

Tipo: Artigo de Revista Científica

ENG

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We derive a universal model for atom pairs interacting with non-resonant light via the polarizability anisotropy, based on the long range properties of the scattering. The corresponding dynamics can be obtained using a nodal line technique to solve the asymptotic Schr??dinger equation. It consists of imposing physical boundary conditions at long range and vanishing the wavefunction at a position separating the inner zone and the asymptotic region. We show that nodal lines which depend on the intensity of the non-resonant light can satisfactorily account for the effect of the polarizability at short range. The approach allows to determine the resonance structure, energy, width, channel mixing and hybridization even for narrow resonances.

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## Asymptotic model for shape resonance control of diatomics by intense non-resonant light

Fonte: IOP Publishing
Publicador: IOP Publishing

Tipo: Artigo de Revista Científica

ENG

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Non-resonant light interacting with diatomics via the polarizability anisotropy couples different rotational states and may lead to strong hybridization of the motion. The modification of shape resonances and low-energy scattering states due to this interaction can be fully captured by an asymptotic model, based on the long-range properties of the scattering (Crubellier et al 2015 New J. Phys. 17 045020). Remarkably, the properties of the field-dressed shape resonances in this asymptotic multi-channel description are found to be approximately linear in the field intensity up to fairly large intensity. This suggests a perturbative single-channel approach to be sufficient to study the control of such resonances by the non-resonant field. The multi-channel results furthermore indicate the dependence on field intensity to present, at least approximately, universal characteristics. Here we combine the nodal line technique to solve the asymptotic Schr??dinger equation with perturbation theory. Comparing our single channel results to those obtained with the full interaction potential, we find nodal lines depending only on the field-free scattering length of the diatom to yield an approximate but universal description of the field-dressed molecule...

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## A Simple Three-Parameter Model Potential For Diatomic Systems: From Weakly and Strongly Bound Molecules to Metastable Molecular Ions

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 17/11/2005

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Based on a simplest molecular orbital theory of H$_{2}^{+}$, a
three-parameter model potential function is proposed to describe ground-state
diatomic systems with closed-shell and/or S-type valence-shell constituents
over a significantly wide range of internuclear distances. More than 200 weakly
and strongly bound diatomics have been studied, including neutral and
singly-charged diatomics (e.g., H$_{2}$, Li$_{2}$, LiH, Cd$_{2}$, Na$_{2}^{+}$,
and RbH$^{-}$), long-range bound diatomics (e.g., NaAr, CdNe, He$_{2}$, CaHe,
SrHe, and BaHe), metastable molecular dications (e.g., BeH$^{++}$, AlH$^{++}$,
Mg$_{2}^{++}$, and LiBa$^{++}$), and molecular trications (e.g., YHe$^{+++}$
and ScHe$^{+++}$).; Comment: 5 pages, 4 figures, accepted by Physical Review Letters

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## Heteronuclear diatomics in diffuse and translucent clouds

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 17/04/2013

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Diffuse and translucent molecular clouds fill a vast majority of the
interstellar space in the galactic disk being thus the most typical objects of
the Interstellar Medium (ISM). Recent advances in observational techniques of
modern optical and ultraviolet spectroscopy led to detection of many features
of atomic and molecular origin in spectra of such clouds. Molecular spectra of
heteronuclear diatomic molecules, ie. OH, OH+, CH CH+, CN, NH, CO play an
important role in understanding chemistry and physical conditions in
environments they do populate. A historical review of astronomical observations
of interstellar molecules is presented. Recent results based on visual and
ultraviolet observations of molecular features in spectra of reddened, early
type OB-stars are presented and discussed. Appearance of vibrational-rotational
spectra with observed transitions based on high-quality spectra, are also
presented. Relations between column densities of heteronuclear diatomics (based
on the recommended oscillator strengths) and intensities of diffuse
interstellar bands (DIBs) are also presented and discussed.; Comment: 21 pages, 8 figures, 3 tables

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## Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 17/12/2002

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The absorption spectroscopy of calcium-doped argon clusters is described in
terms of an effective diatomics molecule Ca-(Ar_n), in the framework of
semiclassical vertical transitions. We show how, upon choosing a suitable
reaction coordinate, the effective finite-temperature equilibrium properties
can be obtained for the ground- and excited-surfaces from the potential of mean
force (PMF). An extension of the recent multiple range random-walk method is
used to calculate the PMF over continuous intervals of distances. The
absorption spectra calculated using this single-coordinate description are
found to be in good agreement with the spectra obtained from high-statistics
Monte Carlo data, in various situations. For CaAr$_{13}$, we compare the
performances of two different choices of the reaction coordinate. For CaAr_37,
the method is seen to be accurate enough to distinguish between different
low-energy structures. Finally, the idea of casting the initial many-body
problem into a single degree of freedom problem is tested on the spectroscopy
of calcium in bulk solid argon.; Comment: 8 pages, 9 figures

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## High-Order Harmonic Generation in Laser-Irradiated Homonuclear Diatomics: The Velocity Gauge Version of Molecular Strong-Field Approximation

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 09/04/2006

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The generation of high harmonics in laser-irradiated light homonuclear
diatomics (H2+, N2 and O2) compared to that in atomic counterparts (of nearly
identical binding energy) is studied within the velocity gauge version of
conventional strong-field approximation. The applied strong-field approach (we
alternatively developed earlier to incorporate rescattering effects beyond the
conventional saddle-point approximation) is currently extended to molecular
case by means of supplement the standard linear combination of atomic orbitals}
and molecular orbitals method. The associated model proved to adequately
reproduce a general shape and detailed structure of molecular harmonic spectra,
which demonstrate a number of remarkable distinctive differences from
respective atomic spectra calculated under the same laser pulses. The revealed
differences are found to be strongly dependent on internuclear separation and
also very sensitive to the orbital and bonding symmetry of contributing
molecular valence shell. In particular, the model correctly predicts the
behavior of high-frequency plateau (both for its extent and even details of
structure) in molecular harmonic spectra at small (nearly equilibrium) and
large internuclear separations. In addition...

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## Asymptotic model for shape resonance control of diatomics by intense non-resonant light: Universality in the single-channel approximation

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 23/12/2014

Relevância na Pesquisa

27.38%

Non-resonant light interacting with diatomics via the polarizability
anisotropy couples different rotational states and may lead to strong
hybridization of the motion. The modification of shape resonances and
low-energy scattering states due to this interaction can be fully captured by
an asymptotic model, based on the long-range properties of the scattering
[Crubellier et al. arXiv:1412.0569]. Remarkably, the properties of the
field-dressed shape resonances in this asymptotic multi-channel description are
found to be approximately linear in the field intensity up to fairly large
intensity. This suggests a perturbative single-channel approach to be
sufficient to study the control of such resonances by the non-resonant field.
The multi-channel results furthermore indicate the dependence on field
intensity to present, at least approximately, universal characteristics. Here
we combine the nodal line technique to solve the asymptotic Schr\"odinger
equation with perturbation theory. Comparing our single channel results to
those obtained with the full interaction potential, we find nodal lines
depending only on the field-free scattering length of the diatom to yield an
approximate but universal description of the field-dressed molecule, confirming
universal behavior.

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## Direct signature of light-induced conical intersections in diatomics

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 24/11/2014

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Nonadiabatic effects are ubiquitous in physics, chemistry and biology. They
are strongly amplified by conical intersections (CIs) which are degeneracies
between electronic states of triatomic or larger molecules. A few years ago it
has been revealed that CIs in molecular systems can be formed by laser light
even in diatomics. Due to the prevailing strong nonadiabatic couplings, the
existence of such laser-induced conical intersections (LICIs) may considerably
change the dynamical behavior of molecular systems. By analyzing the
photodissociation process of the D2+ molecule carefully, we found a robust
effect in the angular distribution of the photofragments which serves as a
direct signature of the LICI providing undoubted evidence for its existence.

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