The full electron-nuclear operator of a nonlinear molecule is diagonalized on the (nondegenerate) basis of electron states. Corrections to the vibration-rotation Hamiltonian of the Born-Oppenheimer adiabatic approximation are derived from it. Corrections to harmonic frequencies and reciprical moments of inertia, generated by deviations from the Born-Oppenheimer approximation, are obtained for molecules of the H2O type.
ASJC Scopus subject areas
- Physics and Astronomy(all)