Three-body exchange energies in H-3 and He-3 calculated by the surface integral method

Citation
U. Kleinekathofer et al., Three-body exchange energies in H-3 and He-3 calculated by the surface integral method, J CHEM PHYS, 113(3), 2000, pp. 948-956
Citations number
49
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
3
Year of publication
2000
Pages
948 - 956
Database
ISI
SICI code
0021-9606(20000715)113:3<948:TEEIHA>2.0.ZU;2-S
Abstract
Repulsive three-body exchange energies are calculated for H-3 and He-3 usin g a new method based on an extension of the surface integral method to thre e-body interactions. The dependence of the three-body exchange energies on the internuclear distances between 5 and 10 a(0) is investigated for equila teral configurations. The angular dependence is also studied for geometries in which two distances are fixed at equal distances. Very good agreement w ith other calculations at the same level of approximation is obtained for H -3 as well as for He-3. The relative importance of the different electron p ermutations in He-3 is discussed. (C) 2000 American Institute of Physics. [ S0021-9606(00)30118-0].