Analytical potential energy functions of the neutral and cationic B-2

Citation
Cl. Yang et al., Analytical potential energy functions of the neutral and cationic B-2, J MOL ST-TH, 548, 2001, pp. 47-52
Citations number
16
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
0166-1280 → ACNP
Volume
548
Year of publication
2001
Pages
47 - 52
Database
ISI
SICI code
0166-1280(20010730)548:<47:APEFOT>2.0.ZU;2-#
Abstract
Ab initio quadratic CI calculation (QCISD) and 6-311G** basis have been use d to calculate the equilibrium geometries, potential energy curves, spectro scopic dissociation energies of the ground and low-lying electronic states of B-2 and B-2(+). The correct ground state of B-2(+) is determined by usin g the potential energy curves and optimization calculation at the same time . The dissociation limits of these states are induced by using the principl es of resolution, direct product and reduction of group representation and reversibility for the microscopic process. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential en ergy function from our ab initio calculation results. The spectroscopic dat a of each state are calculated through the relationship between analytical potential energy function and spectroscopic data, and compared with some ot her theoretical data and experimental data available from the experiment at present. (C) 2001 Elsevier Science B.V. All rights reserved.