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

作者：Shayesteh, Alireza^*; Alavi, S. Fatemeh; Rahman, Moloud; Gharib-Nezhad, Ehsan

来源：Chemical Physics Letters, 2017, 667: 345-350.

DOI：10.1016/j.cplett.2016.11.020

• TRANSFORM EMISSION-SPECTROSCOPY
• CALCIUM MONOHYDRIDE
• BAND SYSTEMS
• E-2-PI-X-2-SIGMA(+) TRANSITION
• SPECTRA
• HYDRIDE
• X-2-SIGMA(+)
• MOLECULE
• B-2-SIGMA(+)
• X2-SIGMA+

Ab initio potential energy curves have been calculated for the X-2 Sigma(+), A(2)Pi, B-2 Sigma(+), 1(2)Delta, E-2 Pi and D-2 Sigma(+) states of CaH using the multi -reference configuration interaction method with large active space and basis sets. Transition dipole moments were calculated at Ca-H distances from 2.0 ao to 14.0 ao, and excited state lifetimes were obtained. Our theoretical transition dipole moments can be combined with the available experimental data on the X-2 Sigma(+), A(2)Pi and B-2 Sigma(+) states to calculate Einstein A coefficients for all rovibronic transitions of CaH appearing in solar and stellar spectra.

• 出版日期2017-1