Electronic states and potential energy surfaces of H sub 2 Te, H sub 2 Po, and their positive ions

Journal Article · Fri Jun 01 04:00:00 UTC 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458298· OSTI ID:6805329

Sumathi, K; Balasubramanian, K ^[1]

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1. Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604 (USA)

Geometries, bond energies, ionization potentials, dipole moments, other one-electron properties, and potential energy surfaces of six valence electronic states of H{sub 2}Te and H{sub 2}Po species are obtained using the relativistic complete active space multiconfiguration self-consistent field (CASSCF) followed by full second-order configuration interaction (SOCI) and relativistic configuration interaction (RCI) calculations including spin--orbit coupling. In addition, Rydberg states of H{sub 2}Te and H{sub 2}Se are studied to interpret the experimental spectra.

• OSTI ID: 6805329
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:11; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL BONDS
CONFIGURATION INTERACTION
CORRECTIONS
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
FIELD THEORIES
GENERAL RELATIVITY THEORY
HYDRIDES
HYDROGEN COMPOUNDS
IONIZATION POTENTIAL
POLONIUM COMPOUNDS
RADIATIVE CORRECTIONS
RELATIVITY THEORY
RYDBERG STATES
SELF-CONSISTENT FIELD
TELLURIUM COMPOUNDS
TELLURIUM HYDRIDES