✦ LIBER ✦

Near hartree-fock energy and equilibrium geometry of CH+5

✍ Scribed by V. Dyczmons; V. Staemmler; W. Kutzelnigg

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 487 KB
Volume: 5
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85167-3

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✦ Synopsis

Near Hartree-Fock calculations with carefully optimized basis sets of gaussian lobes are performed for the different possible geometries of CH! _ Equilibrium bond lengths and angles are calculated in ever) case. The equilibrium geometry correspon a s to one of two possible structures lvith C, symmetry between which there is almost free rotation. The potential hyper-surface has local minima of Cqv symmetry and saddle points of l&h and CT!, symmetry. Binding energies, orbital energies, bond lengths and dipole-moments are tabulated.

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