LCAO-SCF computations for hydrogen peroxide

U. Kaldor*, I. Shavitt

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

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 languageEnglish
Pages (from-to)1823-1829
Number of pages7
JournalThe Journal of Chemical Physics
Volume44
Issue number5
DOIs
StatePublished - 1966
Externally publishedYes

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