شماره ركورد كنفرانس
3834
عنوان مقاله
AB INITIO POTENTIAL ENERGY CURVES FOR THE GROUND AND EXCITED STATES OF CsH
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
تعداد صفحه
2
كليدواژه
MRCI , Ab initio , CsH , Spin , orbit coupling
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
لينک به اين مدرک