CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2015, Vol. 32 ›› Issue (5): 610-616.

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Spectroscopic Properties of SiCl (X2Π, A2Σ+) Radical

LIU Hui1, XING Wei1, SHI Deheng2, SUN Jinfeng2, ZHU Zunlue2   

  1. 1. College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;
    2. College of Physics & Electronic Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2014-08-29 Revised:2014-12-08 Online:2015-09-25 Published:2015-09-25

Abstract: 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.

Key words: potential energy curve, spectroscopic parameter, extrapolation of energy, spin-orbital coupling

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