Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6640
Title: Ab initio study of the X2Σ+ and A 2Π states of the SiN radical
Authors: CAI, Zhengli
MARTIN, Jan
FRANCOIS, Jean-Pierre 
Gijbels, R.
Issue Date: 1996
Publisher: Elsevier Science B.V.
Source: Chemical physics letters, 252(5-6). p. 398-404
Abstract: Abstract The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X2Σ+ and first excited A 2Π states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A2Π state has also been computed at these theoretical levels. Dipole moments of SiN in the X2Σ+ and A2Π states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
Document URI: http://hdl.handle.net/1942/6640
DOI: 10.1016/0009-2614(96)00183-2
Type: Journal Contribution
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

29
checked on Sep 5, 2020

WEB OF SCIENCETM
Citations

31
checked on May 14, 2022

Page view(s)

20
checked on May 16, 2022

Google ScholarTM

Check

Altmetric


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