Spectroscopic constants and potential energy curves for InH and InH sup +

Journal Article · Thu Aug 23 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100380a012· OSTI ID:6384420

Balasubramanian, K ^[1]

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1. Arizona State Univ., Tempe (USA)

Spectroscopic constants and potential energy curves of 16 electronic states of InH and 10 electronic states of InH{sup +} are obtained by using the complete active space MCSCF (CASSCF) followed by full second-order configuration interaction (SOCI) and relativistic configuration interaction (RCI) calculations. The ground states of InH and InH{sup +} are found to be {sup 1}{Sigma}{sup +}, and {sup 2}{Sigma}{sup +}, respectively. The D{sub e}s of the two species are calculated as 2.58 and 0.23 eV, respectively. Our calculations predict spectroscopic constants and potential energy curves of many electronic states of these species which are yet to be observed. In addition, dipole moment curves as a function of distance are computed and compared with {mu}{sub e}s of GaH and TlH.

• OSTI ID: 6384420
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:17; ISSN JPCHA; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
BONDING
CALCULATION METHODS
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
FABRICATION
GROUND STATES
HYDRIDES
HYDROGEN COMPOUNDS
INDIUM COMPOUNDS
INDIUM HYDRIDES
JOINING
MATERIALS
POTENTIAL ENERGY
SEMICONDUCTOR MATERIALS