Dipole moments of doublet sigma and doublet Pi states of CN radical at different internuclear distances via Fock space multi reference coupled cluster linear response approach
ĺ@H
D AjithaCKimihiko Hirao
Abstract
Dipole moments of doublet Sigma and doublet Pi states of CN radical at different internuclear distances are reported using the multi-reference coupled cluster(MRCC) linear response approach PES, Equilibrium geometry and harmonic frequency of CN radical states via MRCC and MCQDPT agree well The dipole moments agree with the experimental and MRCI values.
Dipole moments of doublet Sigma and doublet Pi states of CN radical at different internuclear distances are reported using the multi-reference coupled cluster(MRCC) linear response approach PES, Equilibrium geometry and harmonic frequency of CN radical states via MRCC and MCQDPT agree well The dipole moments agree with the experimental and MRCI values.