Fundamental frequency from classical molecular dynamics-Reference-Cited by-同舟云学术

Fundamental frequency from classical molecular dynamics

Published:2015 Issue:5 Volume:17 Page:3227-3240
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yamada Tomonori¹²³⁴⁵,Aida Misako¹²³⁴⁵

Affiliation:

1. Center for Quantum Life Sciences and Department of Chemistry

2. Graduate School of Science

3. Hiroshima University

4. Higashi-Hiroshima

5. Japan

Abstract

We give a theoretical validation of for calculating fundamental frequencies of a molecule from classical molecular dynamics (MD) when its anharmonicity is small enough to be treated by perturbation theory.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04068F

Reference65 articles.

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