LCAO-SCF computations for hydrogen peroxide

U. Kaldor; I. Shavitt

doi:10.1063/1.1726948

LCAO-SCF computations for hydrogen peroxide

U. Kaldor^*, I. Shavitt

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

SCF-LCAO wavefunction calculations with a minimal basis set were performed for H₂O₂ at a series of seven different dihedral angles, as well as for a modified form, H₂-O-O. The multicenter integrals were computed to an accuracy of about 0.00002 a.u. The internal rotation barriers obtained were 2.2 kcal/mole through the trans position and 11.8 through cis, compared with the best experimental values of 1.1 and 7.0 kcal/mole, respectively. Dipole moments, ionization energies, and electron-distribution data were also obtained.

Original language	English
Pages (from-to)	1823-1829
Number of pages	7
Journal	The Journal of Chemical Physics
Volume	44
Issue number	5
DOIs	https://doi.org/10.1063/1.1726948
State	Published - 1966
Externally published	Yes

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AB - SCF-LCAO wavefunction calculations with a minimal basis set were performed for H2O2 at a series of seven different dihedral angles, as well as for a modified form, H2-O-O. The multicenter integrals were computed to an accuracy of about 0.00002 a.u. The internal rotation barriers obtained were 2.2 kcal/mole through the trans position and 11.8 through cis, compared with the best experimental values of 1.1 and 7.0 kcal/mole, respectively. Dipole moments, ionization energies, and electron-distribution data were also obtained.

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LCAO-SCF computations for hydrogen peroxide

Abstract

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