Title Ab initio study of the $X^{2}\Sigma^{+}$ and A $^{2}\Pi$ states of the SiN radicalAb initio study of the $X^{2}\Sigma^{+}$ and A $^{2}\Pi$ states of the SiN radical Author Cai, Z.L. Martin, J.M.L. François, J.P. Gijbels, R. Faculty/Department Faculty of Sciences. Chemistry Research group Plasma, laser ablation and surface modeling - Antwerp (PLASMANT) Department of Chemistry Publication type article Publication 1996Amsterdam, 1996 Subject Physics Chemistry Source (journal) Chemical physics letters. - Amsterdam Volume/pages 252(1996):5/6, p. 398-404 ISSN 0009-2614 ISI A1996UJ45000017 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp 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. E-info https://repository.uantwerpen.be/docman/iruaauth/2699e6/a352370.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996UJ45000017&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996UJ45000017&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1996UJ45000017&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle