Ab initio UHF and UHF NO CI approaches for quasi-degenerate systems: methylene peroxide (CH2OO)
- 1 May 1980
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 71 (3) , 563-568
- https://doi.org/10.1016/0009-2614(80)80224-7
Abstract
No abstract availableThis publication has 18 references indexed in Scilit:
- Geometry optimization of the ring-opened oxirane diradical: mechanism of the addition reaction of the triplet oxygen atom to olefinsChemical Physics Letters, 1980
- Multiconfigurational SCF and Cl calculations on CH2O2. An intermediate in the ozonolysis ethyleneChemical Physics Letters, 1979
- Breakdown of Koopmans' theorem and strong shake-up bands in the valence shell region of N2 photoelectron spectraChemical Physics, 1979
- Mechanisms of gas-phase and liquid-phase ozonolysisJournal of the American Chemical Society, 1978
- DODS natural orbital (NO) CI investigations of 1,3-diradicals: CH2NHO, CH2OO, and CH2CH2OThe Journal of Chemical Physics, 1978
- Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniquesMolecular Physics, 1978
- The direct configuration interaction method with a contracted configuration expansionChemical Physics, 1977
- Electronic structure of the Criegee intermediate. Ramifications for the mechanism of ozonolysisJournal of the American Chemical Society, 1975
- Single determinant wave functionsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1961
- Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation EffectsPhysical Review B, 1955