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Title: Theoretical study of the electronic spectrum of the SiC- anion
Authors: Cai, ZL
FRANCOIS, Jean-Pierre 
Issue Date: 1999
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103(8). p. 1007-1013
Abstract: The potential energy curves of the X(2)Sigma(+), A(2)II, and B(2)Sigma(+) states of the SiC- anion and of the (XII)-I-3 state of SiC have been calculated at the internally contracted multireference configuration interaction (CMRCI) level with Dunning's augmented correlation-consistent polarized valence quadruple-zeta(-) (aug-cc-pVQZ) basis set. The equilibrium bond lengths (r(e)), harmonic frequencies (omega(e)), first-order anharmonicity constants (omega(e)x(e)), rotational constants (B-e), dipole moments (mu(e)), and dissociation (D-e) and excitation (T-e) energies for these states have been calculated. Core-correlation effects have been studied on both the X(2)Sigma(+) ground state and first excited A(2)II State of SiC-. The spectroscopic constants of the A(2)II and B(2)Sigma(+) states of SiC- and of the (XII)-I-3 state of SiC are in good agreement with available experimental data. Adiabatic and vertical electron affinities (EA) of SiC((XII)-I-3) have also been computed at the CMRCI/aug-cc-pVQZ level. The electronic transition moment functions (ETMFs) for both the B(2)Sigma(+)-(XC+)-C-2 and B(2)Sigma(+)-A(2)II transitions have been calculated at the CMRCI/aug-cc-pVQZ level. Based on both the calculated potential energy curves and the transition moments, the radiative lifetimes of the B(2)Sigma(+)(v'=0-10) states have been computed.
Notes: Limburgs Univ Ctr, Dept SBG, Inst Sci Mat, IMO, B-3590 Diepenbeek, Belgium.Francois, JP, Limburgs Univ Ctr, Dept SBG, Inst Sci Mat, IMO, Univ Campus, B-3590 Diepenbeek, Belgium.
Document URI:
DOI: 10.1021/jp9831942
ISI #: 000079014700005
Type: Journal Contribution
Validations: ecoom 2000
Appears in Collections:Research publications

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