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]
- Univ. of Illinois, Urbana, IL (United States). Dept.of Physics
- Univ. of Illinois, Urbana, IL (United States). Dept.of Physics; Tampere Univ. of Technology, Tampere (Finland). Dept. of Physics
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Sciences & Technology Division
- Univ. of Illinois, Urbana, IL (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of Illinois at 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. https://doi.org/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. https://doi.org/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 = {Tue Sep 29 00:00:00 EDT 2015},
month = {Tue Sep 29 00:00:00 EDT 2015}
}
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