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|Title: ||Ab initio study of the X2Σ+ and A 2Π states of the SiN radical|
|Authors: ||CAI, Zhengli|
|Issue Date: ||1996|
|Publisher: ||Elsevier Science B.V.|
|Citation: ||Chemical physics letters, 252(5-6). p. 398-404|
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 X2Σ+ and first excited A 2Π 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 A2Π state has also been computed at these theoretical levels. Dipole moments of SiN in the X2Σ+ and A2Π states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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