A considerable practical barrier to the construction of the kinetic energy part of the quantum Hamiltonian describing systems executing large amplitude nuclear motion (curvilinear coordinates) involves analytic of coordinate relationships between old and new coordinates. Direct inversion frequently provides extremely cumbersome (useless) expressions. A procedure satisfying the requirement of the metric tensors is proposed which avoids the problems inherent in direct inversion.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry