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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
FRANCOIS, Jean-Pierre
Gijbels, R.
Issue Date: 1996
Publisher: Elsevier Science B.V.
Citation: 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.
URI: http://hdl.handle.net/1942/6640
DOI: 10.1016/0009-2614(96)00183-2
Type: Journal Contribution
Appears in Collections: Research publications

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