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Title:  Ab initio study of the electronic spectrum of the SiN radical 
Authors:  Cai, ZL MARTIN, Jan FRANCOIS, JeanPierre 
Issue Date:  1998 
Publisher:  ACADEMIC PRESS INC 
Citation:  JOURNAL OF MOLECULAR SPECTROSCOPY, 188(1). p. 2736 
Abstract:  The potential energy curves of the SiN radical for the lowlying electronic states correlating up to the fourth dissociation channel have been calculated at the internally contracted multireference configuration interaction (CMRCI) level with Dunning's correlationconsistent polarization valence triple zeta (ccpVTZ) basis set. The equilibrium bond length (r(e)), harmonic frequency (w(e)), firstand secondorder anharmonicity constants (w(e)x(e), w(e)y(e)), rotational constant (Be), centrifugal distortion constant (De), and rotationvibrational and centrifugal coupling constants (alpha(e) and beta(e) respectively), as well as the dipole moment (mu(0)), excitation (Te), and dissociation energies (D0) for the 11 bound doublet states X2 Sigma(+), A(2) Pi, B2 Sigma(+), C2 Pi, D2 Sigma(), E2 Delta, F2 Pi, G(2) Delta, H2 Sigma(+), I2 Phi, and J(2) Pi and 10 bound quartet states a(4) Sigma(+), b(4) Pi, c(4) Delta, d(4) Sigma(), e(4) Sigma(+), f(4) Sigma(), h(4) Delta, i(4) Sigma(+), j(4) Pi, and k(4) Delta have been calculated at the CMRCI level with Dunning's correlationconsistent polarization valence quadruple zeta (ccpVQZ) basis set. Our calculations imply that the D2 Pi and L2 Pi states in the literature should be reassigned as C2 Pi and F2 Pi, respectively. Where available, our results are found to be in good agreement with the experimental data. (C) 1998 Academic Press. 
Notes:  Limburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, B3590 Diepenbeek, Belgium. Univ Instelling Antwerp, Inst Sci Mat, Dept Chem, B2610 Wilrijk, Belgium.Cai, ZL, Limburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, Univ Campus, B3590 Diepenbeek, Belgium. 
URI:  http://hdl.handle.net/1942/3168 
DOI:  10.1006/jmsp.1997.7479 
ISI #:  000072307200004 
ISSN:  00222852 
Type:  Journal Contribution 
Validation:  ecoom, 1999

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