About this document
Avoiding Singularities in AB2 Hamiltonians by Passamm is a document available to read on EtoBox.
This document summarizes a method for avoiding singularities in the vibration-rotation Hamiltonian for AB2 triatomic molecules when using a bisector embedding. It proposes using a discrete variable representation (DVR) for the angular coordinate to restrict sampling to non-singular regions of the Hamiltonian. A two-step variational procedure is then used to obtain rotationally excited states. Test calculations on H2S and D2S molecules using this approach are discussed.
- Author
- Passamm
- Language
- EN