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Title: Accurate nonadiabatic dynamics

Abstract

This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs) together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces to obtain accurate solutions to problems in nonadiabatic dynamics.

Authors:
 [1];  [2]
  1. Department of Chemistry and Chemical Biology; University of New Mexico; Albuquerque; USA
  2. Department of Chemistry; Johns Hopkins University; Baltimore; USA
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535119
DOE Contract Number:  
FG02-05ER15694; SC0015997
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 18; Journal Issue: 38; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Guo, Hua, and Yarkony, David R. Accurate nonadiabatic dynamics. United States: N. p., 2016. Web. doi:10.1039/c6cp05553b.
Guo, Hua, & Yarkony, David R. Accurate nonadiabatic dynamics. United States. doi:10.1039/c6cp05553b.
Guo, Hua, and Yarkony, David R. Fri . "Accurate nonadiabatic dynamics". United States. doi:10.1039/c6cp05553b.
@article{osti_1535119,
title = {Accurate nonadiabatic dynamics},
author = {Guo, Hua and Yarkony, David R.},
abstractNote = {This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs) together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces to obtain accurate solutions to problems in nonadiabatic dynamics.},
doi = {10.1039/c6cp05553b},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 38,
volume = 18,
place = {United States},
year = {2016},
month = {1}
}

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Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam
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