Six-dimensional intermolecular potential energy surface and vibrational states of the benzene–methane vdW complex
Abstract
). The IPS exhibits substantial coupling between the three coordinate spaces, and effects of such mode coupling can be visualized as the difference in the potential profiles with and without the coupling terms. Eigenstates for the intermolecular motion have been determined by diagonalizing the full Hamiltonian matrices with the CSBI potential. Character of each eigenstate is assessed by examining its composition projected onto the basis functions as well as vibrationally averaged geometrical parameters.
Fields of Study & Subjects
Molecular Spectroscopy and Structure
Advanced Chemical Physics Studies
Spectroscopy and Quantum Chemical Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 6
- Pages
- 4344–4356
- Publication date
- 1 January 2026
- Language
- EN