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Ab initio Hartree-Fock calculations of electronic wave functions for the c3πu state of H2

✍ Scribed by Donald G. Truhlar

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
343 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Theoretical electronic wave functions, potential curves, and expectation values of some one‐electron properties are given for the c^3^II~u~ state of the hydrogen molecule. The calculations are carried out by the matrix Hartree‐Fock method and use a 2‐center basis of Slater‐type orbitals. A total energy of −0.7292 a.u. is obtained in the best calculation. Our potential curve is reasonably consistent with that calculated by Browne, but we have examined the region of small internuclear distances (those at and below R~e~ for the ground state) more extensively than any previous calculation. At R ≦ 1.6 a.u. our calculated potential curve is in excellent agreement with experiment.

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