Ab initio potential energy curves and transition dipole moments for the low-lying states of CH+

作者：Biglari Zeinab; Shayesteh Alireza^*; Maghari Ali

来源：Computational and Theoretical Chemistry, 2014, 1047: 22-29.

DOI：10.1016/j.comptc.2014.08.012

• CH+ ion
• MRCI potential energy curves
• Transition dipole moments
• Lifetimes

Ab initio potential energy curves and transition dipole moments have been calculated for the X-1 Sigma(+), A(1)Pi, B-1 Delta, C-1 Sigma(+), D-1 Pi, 3(1)Sigma+, a(3)Pi, b(3)Sigma(-), c(3)Sigma(+), d(3)Pi, 2(3)Sigma(-), 1(5)Sigma(-) and 1(5)Pi states of CH+ using the multi-reference configuration interaction method with large active space and basis sets. Accurate transition dipole moments have been computed from 1.0a(0) to 8.0a(0), and were used to calculate average lifetimes of excited state vibrational levels. These transition dipole moments can be used to calculate the Einstein A coefficients for all rovibronic transitions of CH+ appearing in stellar spectra.

• 出版日期2014-11-1