Journal of Chemical Physics, Vol.109, No.21, 9463-9472, 1998
Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects
We report a relativistic all electron ab initio calculation of the ground and excited state potential energy curves of the CsHg molecule along with a determination of the spectroscopic parameters. Spin-orbit and kinematical relativistic effects were taken into account using the Douglas-Kroll-transformed no-pair Hamiltonian.
Keywords:BLUE-GREEN BANDS, LASER-INDUCED CHEMILUMINESCENCE, HIGH-RESOLUTION MEASUREMENTS, BEAM SCATTERING DATA, INTERMOLECULARPOTENTIALS, CI CALCULATIONS, EXCITED-STATES, NA-HG, EXCIMER;PAIR