Supplement Number 1
Abstract
(1) comparison of ab initio calculations using CCSD, MCSCF, and CASPT2 methods; (2) discussion and visual- ization of the active molecular orbitals at the equilibrium and isomer geometries; (3) Geometric parameters of the stationary states shown in Fig. 6
Fields of Study & Subjects
Advanced Chemical Physics Studies
Advanced Physical and Chemical Molecular Interactions
Atomic and Molecular Physics
Publication details
- Journal / source
- AIP Publishing
- Publication date
- 1 January 2026
- Language
- EN