Spectroscopic properties and potential energy curves for 30 electronic states of ReH

Journal Article · Thu Apr 01 04:00:00 EST 1993 · Journal of Molecular Spectroscopy; (United States)

DOI:https://doi.org/10.1006/jmsp.1993.1089· OSTI ID:6461353

Dai, Dingguo; Balasubramanian, K ^[1]

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1. Arizona State Univ., Tempe (United States)

Spectroscopic constants and potential energy curves of 30 electronic states of the diatomic ReH are computed using complete active space multiconfiguration self-consistent field followed by first-order configuration interaction (CI) and multireference singles + doubles CI calculations. The second-order CI calculations are made on four low-lying electronic states (T[sub e] < 10,000 cm[sup [minus]1]). The authors also carry out relativistic CI calculations including spin-orbit coupling to compute spin-orbit effects on the low-lying states of ReH. The analysis of the wavefunctions and Mulliken populations reveals that all the low-lying electronic states of ReH are very ionic (Re[sup +]H[sup [minus]]).

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 6461353
• Journal Information: Journal of Molecular Spectroscopy; (United States), Journal Name: Journal of Molecular Spectroscopy; (United States) Vol. 158:2; ISSN JMOSA3; ISSN 0022-2852
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms &amp; Molecules-- (1992-)
664200 -- Spectra of Atoms &amp; Molecules &amp; their Interactions with Photons-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
CONFIGURATION INTERACTION
COUPLING
ENERGY
ENERGY LEVELS
FUNCTIONS
HYDRIDES
HYDROGEN COMPOUNDS
INTERMEDIATE COUPLING
L-S COUPLING
POTENTIAL ENERGY
REFRACTORY METAL COMPOUNDS
RHENIUM COMPOUNDS
RHENIUM HYDRIDES
SELF-CONSISTENT FIELD
SPECTRA
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS
WAVE FUNCTIONS