Ab initio Hartree‐Fock calculations of electronic wave functions for the c 3πu state of H2

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Abstract

Theoretical electronic wave functions, potential curves, and expectation values of some one‐electron properties are given for the c3IIu 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 Re 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.

Original languageEnglish (US)
Pages (from-to)1175-1182
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume7
Issue number6
DOIs
StatePublished - Jan 1 1973

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Wave functions
wave functions
curves
electronics
matrix methods
Ground state
Hydrogen
orbitals
Molecules
ground state
hydrogen
molecules
Experiments
energy

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Ab initio Hartree‐Fock calculations of electronic wave functions for the c 3πu state of H2 . / Truhlar, Donald G.

In: International Journal of Quantum Chemistry, Vol. 7, No. 6, 01.01.1973, p. 1175-1182.

Research output: Contribution to journalArticle

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