Analytical ab initio potential-energy surfaces for the ground and the first singlet excited states of HeH2 |
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| Authors: | Stavros C. Farantos J.N. Murrell S. Carter |
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| Affiliation: | Theoretical and Physical Chemistry, Institute, National Hellenic Research Foundation, Vas. Constantinou 48 Ave., Athens 501/1, Greece;School of Chemistry and Molecular Sciences, University of Sussex, Brighton BN1 9QJ, UK |
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| Abstract: | Analytical potential-energy surfaces have been constructed for the ground and the first excited states of HeH2. The functions fit ab initio MRD CI calculations with standard deviations of 0.05 and 0.13 eV for the ground and the excited surface respectively. Classical trajectory calculations for collisions of 4Hc with HD(B 1Σu+, υ = 3, J = 2) at the temperature T = 297 K yields the electronic quenching cross section σQ = 6.5 A2 and the vibrational cross section σ3→2 = 3.8 A2. The results are in qualitative agreement with the experimental values of Fink, Akins and Moore. |
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