Ab initio study of the <tex>$X^{2}\Sigma^{+}$</tex> and A <tex>$^{2}\Pi$</tex> states of the SiN radicalAb initio study of the <tex>$X^{2}\Sigma^{+}$</tex> and A <tex>$^{2}\Pi$</tex> states of the SiN radical
Faculty of Sciences. Chemistry

Plasma, laser ablation and surface modeling - Antwerp (PLASMANT)

Department of Chemistry

article

1996Amsterdam, 1996

Physics

Chemistry

Chemical physics letters. - Amsterdam

252(1996):5/6, p. 398-404

0009-2614

A1996UJ45000017

E

English (eng)

University of Antwerp

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.

https://repository.uantwerpen.be/docman/iruaauth/2699e6/a352370.pdf

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