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Electronic Structure of LiH According to a Generalization of the Valence-Bond Method

Palke, William E. and Goddard, William A., III (1969) Electronic Structure of LiH According to a Generalization of the Valence-Bond Method. Journal of Chemical Physics, 50 (10). pp. 4524-3532. ISSN 0021-9606. doi:10.1063/1.1670924.

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The wavefunction of LiH has been calculated according to a generalization of the valence-bond method, called the G1 method, which leads to significantly better energies than the Hartree–Fock method, yet retains an independent-particle interpretation. The total energy of the LiH G1 wavefunction is – 8.017 a.u., which accounts for 36% of the difference between the Hartree–Fock and experimental energies. The G1 molecular orbitals, which are discussed in detail, correspond closely to chemists' intuitive concepts of electron orbitals and display bonding properties more clearly than do the Hartree–Fock orbitals. In particular, the bonding orbitals are nodeless between the nuclei and, when compared to the corresponding atomic orbitals, show increased amplitude over essentially the entire internuclear region. Finally, several one-electron properties calculated from the G1 wavefunction are presented.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1969 American Institute of Physics. Received 22 November 1967. We thank Dr. R.M. Stevens for the use of the Nesbet-Stevens diatomic integral program and Prof. R.M. Pitzer and Mr. Soa Aung for their integral programs for one-electron properties. Partially supported by a Grant (GP-6965) from the National Science Foundation. [W.E.P. was an] Arthur A. Noyes Research Fellow. [W.A.G., III, was an] Alfred P. Sloan Foundation Fellow. Gates and Crellin Laboratories of Chemistry, Contribution No. 3602.
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National Science FoundationGP-6965
Alfred P. Sloan FoundationUNSPECIFIED
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Gates and Crellin Laboratories of Chemistry3602
Issue or Number:10
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ID Code:12149
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Deposited On:25 Oct 2008 04:17
Last Modified:08 Nov 2021 22:26

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