Molecular Orbital Studies of Excited States of HeH

Journal Article · Sun Sep 15 04:00:00 EDT 1963 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1734465· OSTI ID:4666960

Michels, H. H.; Harris, F. E.

The total energy of HeH was computed using a method of molecular orbital calculation in which the total wavefunction is taken as a linear combination of configurations, each a properly antisymmetrized product of flexible oneelectron functions in an elliptic coordinate system. The lowest II² state of this system and both of the SIGMA ² excited states which arise from the interaction of ground-state He and a 2p or 2s H atom were examined. The lowest II² state of HeH and the first excited SIGMA ² state were found to be bonding with calculated dissociation energies of 1.935 and 2.336 ev, respectively. A comparison of these results with those previously reported for the ground state of HeH and the molecular ion HeH⁺ indicated that the charge distribution about the helium atom is similar in all of these systems and it is predicted that, with the single exception of the ground state, all of the doublet states of HeH up to the ionization limit of the H atom are bonding and can be represented by very similar potential energy curves. (auth)

• Research Organization: United Aircraft Corp., East Hartford
• Sponsoring Organization: USDOE
• NSA Number: NSA-17-035749
• OSTI ID: 4666960
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 39; ISSN JCPSA6; ISSN 0021-9606
• Publisher: American Institute of Physics (AIP)
• Country of Publication: Country unknown/Code not available
• Language: English

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