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Title: How large are nonadiabatic effects in atomic and diatomic systems?

Abstract

we focus on the CH molecule for which previous results suggested a relatively significant contribution to the energy from nonadiabatic effects. We propose a new wave function ansatz for diatomic systems which involves interpolating the determinant coefficients calculated from configuration interaction methods. We find this to be an improvement beyond previous wave function forms that have been considered. The calculated nonadiabatic contribution to the energy in the CH molecule is reduced compared to our previous results, but still remains the largest among the molecules under consideration.

Authors:
 [1];  [2];  [1];  [3];  [4]; ORCiD logo [1]
  1. Univ. of Illinois, Urbana, IL (United States). Dept.of Physics
  2. Univ. of Illinois, Urbana, IL (United States). Dept.of Physics; Tampere Univ. of Technology, Tampere (Finland). Dept. of Physics
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Sciences & Technology Division
  4. Univ. of Illinois, Urbana, IL (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of Illinois, Urbana-Champaign, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); DOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1265837
Alternate Identifier(s):
OSTI ID: 1229683; OSTI ID: 1358612
Grant/Contract Number:  
AC05-00OR22725; FG02-12ER46875; NA0001789; CHE-13-61293; OCI-1053575; NA0002911
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Yang, Yubo, Kylänpää, Ilkka, Tubman, Norm M., Krogel, Jaron T., Hammes-Schiffer, Sharon, and Ceperley, David M. How large are nonadiabatic effects in atomic and diatomic systems?. United States: N. p., 2015. Web. doi:10.1063/1.4931667.
Yang, Yubo, Kylänpää, Ilkka, Tubman, Norm M., Krogel, Jaron T., Hammes-Schiffer, Sharon, & Ceperley, David M. How large are nonadiabatic effects in atomic and diatomic systems?. United States. doi:10.1063/1.4931667.
Yang, Yubo, Kylänpää, Ilkka, Tubman, Norm M., Krogel, Jaron T., Hammes-Schiffer, Sharon, and Ceperley, David M. Tue . "How large are nonadiabatic effects in atomic and diatomic systems?". United States. doi:10.1063/1.4931667. https://www.osti.gov/servlets/purl/1265837.
@article{osti_1265837,
title = {How large are nonadiabatic effects in atomic and diatomic systems?},
author = {Yang, Yubo and Kylänpää, Ilkka and Tubman, Norm M. and Krogel, Jaron T. and Hammes-Schiffer, Sharon and Ceperley, David M.},
abstractNote = {we focus on the CH molecule for which previous results suggested a relatively significant contribution to the energy from nonadiabatic effects. We propose a new wave function ansatz for diatomic systems which involves interpolating the determinant coefficients calculated from configuration interaction methods. We find this to be an improvement beyond previous wave function forms that have been considered. The calculated nonadiabatic contribution to the energy in the CH molecule is reduced compared to our previous results, but still remains the largest among the molecules under consideration.},
doi = {10.1063/1.4931667},
journal = {Journal of Chemical Physics},
number = 12,
volume = 143,
place = {United States},
year = {2015},
month = {9}
}

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Cited by: 6 works
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