Title 



Ab initio study of the and A 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 rotationvibrational 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 correlationconsistent 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 



00092614


Volume/pages 



252:5/6(1996), p. 398404


ISI 



A1996UJ45000017


Full text (Publishers DOI) 


 

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