Higher-order C{sub n} dispersion coefficients for the alkali-metal atoms
Abstract
The van der Waals coefficients, from C{sub 11} through to C{sub 16} resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the C{sub n}/r{sup n} potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C{sub 10}/r{sup 10} results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a{sub 0}. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C{sub 11},C{sub 13},C{sub 15}) and attractive (C{sub 12},C{sub 14},C{sub 16}) dispersion forces.
- Authors:
-
- Faculty of Technology, Charles Darwin University, Darwin, Northern Territory 0909 (Australia)
- Publication Date:
- OSTI Identifier:
- 20653302
- Resource Type:
- Journal Article
- Journal Name:
- Physical Review. A
- Additional Journal Information:
- Journal Volume: 71; Journal Issue: 4; Other Information: DOI: 10.1103/PhysRevA.71.042701; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; ACCURACY; ATOMS; COMPARATIVE EVALUATIONS; HAMILTONIANS; HYDROGEN; LITHIUM; OPTICAL DISPERSION; PERTURBATION THEORY; POTASSIUM; POTENTIALS; RUBIDIUM; SODIUM; SUM RULES; VAN DER WAALS FORCES
Citation Formats
Mitroy, J, and Bromley, M W.J. Higher-order C{sub n} dispersion coefficients for the alkali-metal atoms. United States: N. p., 2005.
Web. doi:10.1103/PhysRevA.71.042701.
Mitroy, J, & Bromley, M W.J. Higher-order C{sub n} dispersion coefficients for the alkali-metal atoms. United States. https://doi.org/10.1103/PhysRevA.71.042701
Mitroy, J, and Bromley, M W.J. 2005.
"Higher-order C{sub n} dispersion coefficients for the alkali-metal atoms". United States. https://doi.org/10.1103/PhysRevA.71.042701.
@article{osti_20653302,
title = {Higher-order C{sub n} dispersion coefficients for the alkali-metal atoms},
author = {Mitroy, J and Bromley, M W.J.},
abstractNote = {The van der Waals coefficients, from C{sub 11} through to C{sub 16} resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the C{sub n}/r{sup n} potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C{sub 10}/r{sup 10} results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a{sub 0}. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C{sub 11},C{sub 13},C{sub 15}) and attractive (C{sub 12},C{sub 14},C{sub 16}) dispersion forces.},
doi = {10.1103/PhysRevA.71.042701},
url = {https://www.osti.gov/biblio/20653302},
journal = {Physical Review. A},
issn = {1050-2947},
number = 4,
volume = 71,
place = {United States},
year = {Fri Apr 01 00:00:00 EST 2005},
month = {Fri Apr 01 00:00:00 EST 2005}
}