A multiconfiguration theory for electronic dynamics of molecules in an intense laser field is developed based on the Dirac-Frenkel time-dependent variational principle. The equations of motion for spin-orbitals and configuration-interaction coefficients are explicitly given. Numerical calculations of electronic dynamics of a hydrogen molecule in an intense electronic field are performed as a practical application of the theory.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry