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Spectroscopic Properties of SiCl (X2Π, A2Σ+) Radical
LIU Hui, XING Wei, SHI Deheng, SUN Jinfeng, ZHU Zunlue
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2015, 32 (5):
610-616.
Potential energy curves (PEC) of ground X2Π and A2Σ+ states of SiCl radical are calculated with internally contracted multireference configuration interaction approach in combination with Dunning's correlation-consistent basis sets. Reference energy and correlation energy are extrapolated to complete basis set limit. Scalar relativistic and core-valence correlation corrections are calculated. Spectroscopic parameters of X2Π and A2Σ+ states are obtained. With Breit-Pauli operator, PECs of X2Π1/2 and X2Π3/2 states are computed. Spectroscopic parameters of two Ω states are determined. Vibration manifolds are evaluated for two Λ-S and two Ω states of non-rotation SiCl radical by numerically solving radical Schrödinger equation of nuclear motion. For each vibrational state, vibrational levels and inertial rotation constants, spin-orbital coupling constants of X2Π state are determined.
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