پديدآورندگان :
Khodadadi Amir Hassan amirhassankhodadadi@yahoo.com School of Chemistry, College of Science, University of Tehran, Tehran14176, Iran; , Shayesteh AliReza ashayesteh@ut.ac.ir School of Chemistry, College of Science, University of Tehran, Tehran14176, Iran; , Hamzehloo Majid School of Chemistry, College of Science, University of Tehran, Tehran14176, Iran
كليدواژه :
MRCI , Ab initio , CsH , Spin , orbit coupling
چكيده فارسي :
Ab initio multi-reference configuration interaction (MRCI) calculations were carried out for the potential energy curves of the first 14 electronic states of the CsH molecule. Potential energy curves have been calculated using the MRCI method and DKH Hamiltonian. Spin-orbit coupling effects have been included for all potential energy curves using quasi-degenerate perturbation theory.
