BOND FUNCTION-METHOD AND THE STABILITY OF BE-2 .1. THE GROUND-STATE OF BE-2

Authors
LIANG GM GU JD TIAN AM YAN GS
Citation
Gm. Liang et al., BOND FUNCTION-METHOD AND THE STABILITY OF BE-2 .1. THE GROUND-STATE OF BE-2, Huaxue xuebao, 53(10), 1995, pp. 961-965
Citations number
20
Categorie Soggetti
Chemistry
Journal title
Huaxue xuebao → ACNP
ISSN journal
05677351
Volume
53
Issue
10
Year of publication
1995
Pages
961 - 965
Database
ISI
SICI code
0567-7351(1995)53:10<961:BFATSO>2.0.ZU;2-2
Abstract
The ground state (X(1) Sigma(g)(+)) of beryllium dimer was investigate d within the frozen-core approximation at the full CI level with the b asis set containing bond functions (BFs). The role of the BFs in the c alculations was examined in detail. In each case, the BSSE was also ev aluated according to Boys and Bernardi. The improved results for the X (1) Sigma(g)(+) of beryllium driller show that the BFs method is a goo d alternative approach in the calculation of the molecules containing shallow potential well.