Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2992
Title: Ab initio study of the lowest 3Σ-, 3Π and 1Σ+ states of the SiN+ cation
Authors: Cai, ZL
FRANCOIS, Jean-Pierre 
Issue Date: 1999
Publisher: ELSEVIER SCIENCE BV
Source: CHEMICAL PHYSICS LETTERS, 300(1-2). p. 69-79
Abstract: The equilibrium bond lengths, harmonic frequencies, first-order anharmonicity constants, rotational constants, centrifugal distortion constants, and rotation-vibrational constants, as well as the dipole moments, excitation and dissociation energies for the lowest (3)Sigma(-), (II)-I-3 and (1)Sigma(+) states of SiN+ have been calculated using CASSCF, CMRCI, CCSD(T) and density functional (B3LYP and B3PW91) theories combined with Dunning's correlation-consistent basis sets. Core-correlation effects have also been included in order to obtain a satisfactory accuracy for the spectroscopic constants. Our calculations strongly support (3)Sigma(-) as the ground state; the (II)-I-3 state lies only 460 cm(-1) above the (3)Sigma(-) state, while the (1)Sigma(+) state lies 6865 cm(-1) above the ground state. Our DFT calculations on the triplet surface of SiN+ converge to the (II)-I-3 state which is clearly not the ground state. (C) 1999 Elsevier Science B.V. All rights reserved.
Notes: Limburgs Univ Ctr, Inst Sci Mat, IMO, Dept SBG, B-3590 Diepenbeek, Belgium.Francois, JP, Limburgs Univ Ctr, Inst Sci Mat, IMO, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.
Document URI: http://hdl.handle.net/1942/2992
DOI: 10.1016/S0009-2614(98)01329-3
ISI #: 000078390700010
Type: Journal Contribution
Validations: ecoom 2000
Appears in Collections:Research publications

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