6533b82bfe1ef96bd128e023
RESEARCH PRODUCT
Hartree-Fock calculations and photoelectron spectra of SSO and NSF
B. SoloukiP. RosmusP. RosmusPeter D. DacreH. Bocksubject
education.field_of_studyPhotoemission spectroscopyChemistryTriatomic moleculePopulationAb initioHartree–Fock methodSpectral lineDipolePhysics::Atomic and Molecular ClustersPhysics::Atomic PhysicsChiropracticsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsValence electroneducationdescription
Results from ab initio Hartree-Fock calculations on the ground states of SSO and NSF are reported. The calculations employ large basis sets of Gaussian functions of essentially double zeta quality. The photoelectron spectra of the bent triatomic molecules with 18 valence electrons, i.e. SSO, NSF, O3, SO2, NSCl are compared. Further experimental details of the photoelectron spectrum of SSO are presented and an assignment of the observed ionic states of SSO⊕ is attempted. The calculated dissociation energies, dipole moments and the population analyses are given. The correlation effect is qualitatively discussed in connection with the applicability of Koopmans' theorem for the bent tri-atomic molecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1974-10-01 | Theoretica Chimica Acta |