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Ab initio study of the X2Σ+ and A 2Π states of the SiN radical

✍ Scribed by Z.-L. Cai; J.M.L. Martin; J.P. François; R. Gijbels

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 526 KB
Volume: 252
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00183-2

No coin nor oath required. For personal study only.

✦ Synopsis

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~ + and first excited A21-I 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 AzH state has also been computed at these theoretical levels. Dipole moments of SiN in the X2E + and A 21-1 states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.

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