Loading...

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

[Image: see text] We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dyn...

Full description

Saved in:
Bibliographic Details
Published in:J Chem Theory Comput
Main Authors: Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Format: Artigo
Language:Inglês
Published: American Chemical Society 2017
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5472367/
https://ncbi.nlm.nih.gov/pubmed/28489368
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b01018
Tags: Add Tag
No Tags, Be the first to tag this record!