A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules.

ABSTRACT: An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. The hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole, nuclear spin-orbit, nuclear spin-rotation, and nuclear electric quadrupole interactions. Initial hyperfine-unresolved wave functions are obtained for a given set of potential energy curves and associated couplings by a variation solution of the nuclear-motion Schrödinger equation. Fully hyperfine-resolved parity-conserved rovibronic Hamiltonian matrices for a given final angular momentum, F, are constructed and then diagonalized to give hyperfine-resolved energies and wave functions. Electric transition dipole moment curves can then be

SUBMITTER: Qu Q 

PROVIDER: S-EPMC9097294 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature