Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational Spectra

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00556415" target="_blank" >RIV/61388963:_____/22:00556415 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jctc.1c01138" target="_blank" >https://doi.org/10.1021/acs.jctc.1c01138</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.1c01138" target="_blank" >10.1021/acs.jctc.1c01138</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational Spectra

Popis výsledku v původním jazyce

Within harmonic approximations, molecular vibrational spectra are simulated in a standard way through force field diagonalization and following transformation of Cartesian to normal-mode tensor derivatives. This may become tedious for large systems of many thousands of atoms and also not necessary because of a limited resolution required to interpret an experiment. We developed an algorithm based on the real-time real-field molecular dynamics, effectively at zero temperature, invoked in a molecule by the electromagnetic field of light. The algorithm is simple to implement and suitable for parallel computing, and it can be potentially extended to more complicated molecular-light interaction modes. It circumvents the diagonalization and is suitable to model vibrational optical activity (vibrational circular dichroism and, to a lesser extent, Raman optical activity). For large molecules, it becomes faster than diagonalization, but it also enables the assignment of vibrational spectral bands to local molecular motions.

Název v anglickém jazyce

Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational Spectra

Popis výsledku anglicky

Within harmonic approximations, molecular vibrational spectra are simulated in a standard way through force field diagonalization and following transformation of Cartesian to normal-mode tensor derivatives. This may become tedious for large systems of many thousands of atoms and also not necessary because of a limited resolution required to interpret an experiment. We developed an algorithm based on the real-time real-field molecular dynamics, effectively at zero temperature, invoked in a molecule by the electromagnetic field of light. The algorithm is simple to implement and suitable for parallel computing, and it can be potentially extended to more complicated molecular-light interaction modes. It circumvents the diagonalization and is suitable to model vibrational optical activity (vibrational circular dichroism and, to a lesser extent, Raman optical activity). For large molecules, it becomes faster than diagonalization, but it also enables the assignment of vibrational spectral bands to local molecular motions.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

1549-9626

Svazek periodika

18

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

1780-1787

Kód UT WoS článku

000812183600001

EID výsledku v databázi Scopus

2-s2.0-85124888149