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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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