Publication
Title
Ab initio study of the $X^{2}\Sigma^{+}$ and A $^{2}\Pi$ states of the SiN radical
Author
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 X(2) Sigma(+) and first excited A(2) Pi 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 A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 1996
ISSN
0009-2614
Volume/pages
252:5/6(1996), p. 398-404
ISI
A1996UJ45000017
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address