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An extended ab initio study of the rotation-vibration spectrum of HOC+

✍ Scribed by W.P. Kraemer; P.R. Bunker


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
910 KB
Volume
101
Category
Article
ISSN
0022-2852

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πŸ“œ SIMILAR VOLUMES


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Thirty-live points on the potential energy surlace of the a'B, tlrsl exiled state for the GeH, radical have been calculated usmg the (ab initio) MRD CI technique\_ Thirteen parameters in an analytic expression [or the potenttal have been adJusted (by ia:-squarer; optimization) so that the sur1ace fi

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A b initio Hartree-Fock calculations at the 6-31G\*//6-31G\* and MP3/6-31G\*//6-31G\* levels of theory are reported for propylamine. All ten stationary points needed in a description of the rotation around the C1-C2 bond have been located on the 6-31G\* surface and each of these points has been exam