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

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:
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Publication Date:
Grant/Contract Number:
NA0002911; AC05-00OR22725; FG02-12ER46875; NA0001789; CHE-13-61293; OCI-1053575
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)
Research Org:
Univ. of Illinois, Urbana-Champaign, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1358612
Alternate Identifier(s):
OSTI ID: 1229683

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., 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.. 2015. "How large are nonadiabatic effects in atomic and diatomic systems?". United States. doi:10.1063/1.4931667. https://www.osti.gov/servlets/purl/1358612.
@article{osti_1358612,
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}
}