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

Show full item record

SCOPUSTM   
Citations

9
checked on Sep 3, 2020

WEB OF SCIENCETM
Citations

9
checked on Apr 14, 2024

Page view(s)

54
checked on Nov 7, 2023

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.