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Hartree-Fock calculations and photoelectron spectra of SSO and NSF

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Abstract

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.

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Authors and Affiliations

  1. Department of Chemistry, Sheffield University, Sheffield, UK

    P. Rosmus & P. D. Dacre

  2. Chemische Institute der Universität Frankfurt am Main, Germany

    B. Solouki & H. Bock

  3. Physikalische Chemie III - Theoret. Chemie, Johannes Gutenberg Universität, Saarstr. 21, D-6500, Mainz, Germany

    P. Rosmus

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  1. P. Rosmus
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  2. P. D. Dacre
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  3. B. Solouki
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  4. H. Bock
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Additional information

On leave from Institut für Physikalische Chemie, Universität Frankfurt, Frankfurt, Germany.

Also Part XXXVII of Photoelectron Spectra and Molecular Properties. — For Part XXXVI see W. Fuß and H. Bock, J. Chem. Phys. in print.

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Rosmus, P., Dacre, P.D., Solouki, B. et al. Hartree-Fock calculations and photoelectron spectra of SSO and NSF. Theoret. Chim. Acta 35, 129–139 (1974). https://doi.org/10.1007/BF00551400

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