Quantum Computational Chemistry by Taku Onishi

Author:Taku Onishi
Language: eng
Format: epub
Publisher: Springer Singapore, Singapore

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As same as triplet oxygen molecule, σ-type covalent bonding is formed between O1 and O2 1s orbitals in MO1, and inversion σ-type covalent bonding is formed between O1 and O2 1s orbitals in MO2. In MO3 and MO4, the main coefficients are for O1 and O2 2s orbitals, though there are inversion hybridizations between O1 1s and 2s orbitals, and between O2 1s and 2s orbitals, combined with hybridizations of O1 and O2 2p x orbitals. σ-type covalent bonding is formed in MO3, and inversion σ-type covalent bonding is formed in MO4.

MO5, MO6 and MO7 are for 2p orbital. The obtained wave-functions of MO5, MO6 and MO7 are

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