The ground singlet and low-lying triplet electronic states of B-3(+)

Authors
Citation
Cl. Yang et Zh. Zhu, The ground singlet and low-lying triplet electronic states of B-3(+), J MOL ST-TH, 571, 2001, pp. 225-229
Citations number
17
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
0166-1280 → ACNP
Volume
571
Year of publication
2001
Pages
225 - 229
Database
ISI
SICI code
0166-1280(20010827)571:<225:TGSALT>2.0.ZU;2-7
Abstract
A computational study of the structure and properties of the ground and low -lying excited electronic states of the B-3(+) molecule is reported in this paper, Highly sophisticated methods and large basis sets were used, includ ing the Quadratic CI calculation and CC-pVQZ basis sets. In agreement with a previous quantum chemical calculation, the present results predict the gr ound state is a T-shaped D-3h equilibrium geometry for the singlet (1)A'(1) state, as expected. However, it is also found that the energies of state ( 3)A " (2) and state (1)A'(1), are the lower alternatively at different comp utational levels. Their energy difference is only 0.27eV at QCISD(T)/CC-pVQ Z level. This indicates that it is difficult to distinguish these two state s only by their total energies. Fortunately, the present calculated harmoni c vibrational frequencies of them are obviously different. They may be used to identify the ground state (1)A'(1) from state (3)A " (2). The dissociat ion energies are also computed at different level and compared with the oth er theoretical and experimental work. (C) 2001 Elsevier Science B.V. All ri ghts reserved.