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• W1964478775 abstract "An ab initio study has been carried out for the isoelectronic systems SiC2+ and AlC2. In both cases a linear state is found to lie the lowest in energy at the Hartree-Fock level. However, correlation effects tend to favour cyclic structures. Although for SiC2+ Møller-Plesset and configuration interaction calculations provide different energy orders, the cyclic state is likely to be the ground state. In the case of AlC2 all correlated calculations show a cyclic structure to be the ground state. The electronic structure of the low-lying states of both systems is discussed, with special attention to the differences between Al and Si compounds." @default.
• W1964478775 created "2016-06-24" @default.
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• W1964478775 creator A5060845694 @default.
• W1964478775 date "1990-01-01" @default.
• W1964478775 modified "2023-10-09" @default.
• W1964478775 title "Low-lying states of AlC2 and SiC2+: Competition between linear and cyclic configurations" @default.
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• W1964478775 doi "https://doi.org/10.1016/0301-0104(90)89044-q" @default.
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