On the non-additive second-order Coulomb energy for H-3 in C-2v geometries

Citation
Rj. Wheatley et Wj. Meath, On the non-additive second-order Coulomb energy for H-3 in C-2v geometries, MOLEC PHYS, 96(1), 1999, pp. 53-60
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
96
Issue
1
Year of publication
1999
Pages
53 - 60
Database
ISI
SICI code
0026-8976(19990110)96:1<53:OTNSCE>2.0.ZU;2-Q
Abstract
For three identical spherical atoms in their ground electronic states, it i s shown that a knowledge of the partial wave components of the additive non -expanded second-order induction energy allows the non-additive non-expande d second-order Coulomb energy to be calculated for certain interatomic geom etries. The results of new partial wave calculations of the nonexpanded sec ond-order Coulomb energy are presented for H-2 and H-3, and are used to dis cuss the rate of convergence of the appropriate partial wave series. Compar ison is made with relevant literature results.