The weakly avoided crossing of alkali halide systems with and without applied electric fields was investigated. The full valence SA-MRCI methods in the complete basis set (CBS) extrapolation limit was used for the study. It was observed that the extrapolation of the diabatic representation and subsequent transformation into the adiabatic representation reproduced potential energy and dipole surfaces that obeyed the qualitative convergence behavior with respect to basis. Comparative study of the properties derived from the extrapolated energy surfaces with those obtained from direct extrapolation from the basis set trends was also presented.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry