Numerical differentiation method to calculate molecular properties at ground and excited states - Application to Julolidinemalononitrile

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Résumé

A general method to evaluate the Cartesian derivatives of the dipole moment and polarizability of electronic excited states is presented. This method, based on successive numerical differentiations of the dipole moment, is implemented in a locally developed package of programs called VibKit. An application to describe the vibrational signatures of the first excited state of julolidinemalononitrile in comparison to those of its ground state has been performed using time-dependent density functional theory (TDDFT). The modifications of the IR and Raman signatures are shown to be related to the delocalization of the charge density and geometry modifications upon excitation, as evidenced by the use of group coupling matrices (GCMs).

langue originaleAnglais
Pages (de - à)249-254
Nombre de pages6
journalChemical Physics Letters
Volume634
Date de mise en ligne précoce14 juin 2015
Les DOIs
étatPublié - 29 juin 2015

Empreinte digitale

numerical differentiation
molecular properties
Dipole moment
Excited states
Ground state
ground state
dipole moments
Charge density
signatures
excitation
Density functional theory
Derivatives
Geometry
density functional theory
matrices
geometry
electronics

Citer ceci

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abstract = "A general method to evaluate the Cartesian derivatives of the dipole moment and polarizability of electronic excited states is presented. This method, based on successive numerical differentiations of the dipole moment, is implemented in a locally developed package of programs called VibKit. An application to describe the vibrational signatures of the first excited state of julolidinemalononitrile in comparison to those of its ground state has been performed using time-dependent density functional theory (TDDFT). The modifications of the IR and Raman signatures are shown to be related to the delocalization of the charge density and geometry modifications upon excitation, as evidenced by the use of group coupling matrices (GCMs).",
author = "Orian Louant and Beno{\^i}t Champagne and Vincent Li{\'e}geois",
year = "2015",
month = "6",
day = "29",
doi = "10.1016/j.cplett.2015.06.014",
language = "English",
volume = "634",
pages = "249--254",
journal = "Chemical Physics Letters",
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T1 - Numerical differentiation method to calculate molecular properties at ground and excited states - Application to Julolidinemalononitrile

AU - Louant, Orian

AU - Champagne, Benoît

AU - Liégeois, Vincent

PY - 2015/6/29

Y1 - 2015/6/29

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AB - A general method to evaluate the Cartesian derivatives of the dipole moment and polarizability of electronic excited states is presented. This method, based on successive numerical differentiations of the dipole moment, is implemented in a locally developed package of programs called VibKit. An application to describe the vibrational signatures of the first excited state of julolidinemalononitrile in comparison to those of its ground state has been performed using time-dependent density functional theory (TDDFT). The modifications of the IR and Raman signatures are shown to be related to the delocalization of the charge density and geometry modifications upon excitation, as evidenced by the use of group coupling matrices (GCMs).

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U2 - 10.1016/j.cplett.2015.06.014

DO - 10.1016/j.cplett.2015.06.014

M3 - Article

VL - 634

SP - 249

EP - 254

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -