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• W2044772721 abstract "All-electron ab initio Hartree–Fock (HF), valence configuration interaction (CI), and multiconfiguration self-consistent-field (CASSCF) calculations have been applied to investigate the electronic states of the CrC molecule. The molecule is predicted as having four low-lying electronic states, 3∑−, 5∑−, 7∑−, and 9∑−, separated by an energy gap of 0.55 eV from the next higher-lying state, 1∑−, which is followed by the states 5Π and 7Π. The four lowest-lying electronic states are due to the coupling of the angular momenta of the 6Sg Cr+ ion with those of the 4Su C− anion. The chemical bond in the 3∑− ground state can be viewed as a quadruple bond composed of two σ and two π bonds. One σ bond is due to the formation of a molecular orbital that is doubly occupied. The remaining bonds, i.e., one σ and two π bonds, arise from valence-bond couplings. The π bonds originate from the valence-bond couplings of the electrons in the C 2pπ orbitals with those in the Cr 3dπ orbitals. The σ bond originates from the valence-bond coupling of the C 2pσ electron with an electron in the Cr 4s, 4p hybrid that is polarized away from the C atom." @default.
• W2044772721 created "2016-06-24" @default.
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• W2044772721 date "1992-04-20" @default.
• W2044772721 modified "2023-10-06" @default.
• W2044772721 title "Electronic states and nature of the chemical bond in the molecule CrC by all-electron ab initio calculations" @default.
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• W2044772721 doi "https://doi.org/10.1002/qua.560420208" @default.
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