Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3171
Title: An internally contracted multireference configuration interaction analysis of the SiO+ B2∑+-X2 ∑+ transition moment
Authors: Cai, ZL
FRANCOIS, Jean-Pierre 
Issue Date: 1998
Publisher: ELSEVIER SCIENCE BV
Source: CHEMICAL PHYSICS LETTERS, 282(1). p. 29-38
Abstract: The potential energy curves, equilibrium bend lengths, harmonic frequencies, first- and second-order anharmonicity constants, rotational constants, centrifugal distortion constants, rotation-vibrational and centrifugal coupling constants, dipole moments, excitation and dissociation energies for the X-2 Sigma(+) and B-2 Sigma(+) states of SiO+ have been calculated at the internally contracted multireference configuration interaction level with Dunning's correlation-consistent polarization valence quadruple zeta basis set. The electronic transition moment function for the B-2 Sigma(+)-X-2 Sigma(+) transition and radiative lifetimes of the B-2 Sigma(+) (nu " = 0-10) states of SiO+ have been studied. Our spectroscopic constants and radiative lifetimes are in excellent agreement with experimental data. (C) 1998 Elsevier Science B.V.
Notes: Limburgs Univ Ctr, Dept SBG, Inst Mat Sci IMO, B-3590 Diepenbeek, Belgium.Cai, ZL, Limburgs Univ Ctr, Dept SBG, Inst Mat Sci IMO, Univ Campus, B-3590 Diepenbeek, Belgium.
Keywords: Correlated Molecular Calculations;Beam Laser Spectroscopy;Gaussian-Basis Sets;B-2-Sigma(+)-A(2)Pi Systems;Internuclear Distance;Ionization Energies;States;B-2-Sigma(+)-X(2)Sigma(+);Dependence;Affinities
Document URI: http://hdl.handle.net/1942/3171
DOI: 10.1016/S0009-2614(97)01181-0
ISI #: 000072327200005
Rights: 1998 Elsevier Science B.V.
Category: A1
Type: Journal Contribution
Validations: ecoom 1999
Appears in Collections:Research publications

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