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AB initio calculation of the zero-field splittings of the X3Σg−and B3Πg,istates of the S2molecule

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
71
Issue
1
Identifiers
DOI: 10.1016/0301-0104(82)87007-9
Disciplines
  • Physics

Abstract

Abstract The zero-field splitting of the 3Σ g − ground state of S 2 is computed employing MRD CI wavefunctions obtained in a series of AO basis sets. All one- and two-electron spin—orbit interactions are included in the theoretical treatment and results are obtained and compared using second-order perturbation theory techniques and a CI-type diagonalization procedure. The computed data are found to be in good agreement with experiment, including the dependence of the splitting parameter on vibrational quantum number, and are seen to be quite stable with respect to variations in the AO basis as well as the number of inner-shell core orbitals maintained doubly occupied in all Slater determinants employed in the theoretical treatment.

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