Ab initio electronic structure and transition properties of CH+ isotope series including spin-orbit coupling

作者：Gao, Yufeng^*; Wu, Tiantian; Wan, Mingjie

来源：Computational and Theoretical Chemistry, 2017, 1117: 276-284.

DOI：10.1016/j.comptc.2017.08.023

• POTENTIAL-ENERGY CURVES
• LASER-INDUCED FLUORESCENCE
• OSCILLATOR-STRENGTHS
• RADIATIVE LIFETIMES
• EXCITATION-ENERGIES
• MATRIX-ELEMENTS
• DIPOLE-MOMENTS
• STATES
• PHOTODISSOCIATION
• SPECTROSCOPY

Ab initio potential energy curves (PECs) and transition dipole moments (TDMs) have been calculated for the X-1 Sigma(+), a (3)Pi and A (1)Pi states using the complete active space self-consistent field (CASSCF) and multi reference configuration interaction (MRCI) method with the aug-cc-pV6Z basis set. Franck-Condon factors (FCFs), radiative lifetimes and oscillator strengths were calculated for A(1)Pi (V') -> X-1 Sigma(+) (V") vibronic transitions. In particular, the TDMs, radiative lifetimes and oscillator strengths f-values for a(3)Pi(+)(V) -> X (1)Sigma(+) (V) and a(3)Pi(1) (V) -> X (1)Sigma(+) (V) transitions were calculated here for the first time. In.addition, the probability of laser cooling of CH+ molecular ion was discussed.

• 出版日期2017-10-1
• 单位宜宾学院; 河南师范大学