화학공학소재연구정보센터
Chemical Physics Letters, Vol.367, No.3-4, 284-292, 2003
A CASPT2 study of the dipole moment surfaces of hydrogen sulphide molecule
The ability of the CASPT2 method to yield accurate H2S dipole moment surfaces that could be further used for conclusive predictions about rovibrational calculations, has been evaluated using ANO-L basis set. The optimised geometry, permanent dipole moment, linearity barrier as well as general features of the mu(x) and mu(z) dipole moment components in the vicinity of the equilibrium configuration agree favourably with available empirical determination and with recent accurate ab initio calculations. Dipole moment functions behaviour is also well reproduced for those geometrical configurations which are far from equilibrium in dissociation path. Computational technical aspects are discussed. (C) 2002 Elsevier Science B.V. All rights reserved.