Ab initio calculation of maximum bond order hybrid orbitals |
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Authors: | Chang-Guo Zhan Shi-Yong Ye Chang-Jun Zhang Jian Wan |
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Affiliation: | (1) Department of Chemistry, Central China Normal University, 430070 Wuhan, The People's Republic of China;(2) Department of Chemistry, Anhui Normal University, 241000 Wuhu, Anhui, The People's Republic of China |
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Abstract: | Summary The maximum bond order hybrid orbital (MBOHO) procedure is tested onab initio level by use of the density matrix in Löwdin orthogonalized atomic orbital basis. The direct MBOHO calculation based on the whole density matrix includes also the hybridization of the inner atomic orbitals, and the MBOHO calculation based on the valence orbital part of the density matrix considers only the hybridization of the valence atomic orbitals. The concrete MBOHO calculations based on theab initio calculation with STO-3G basis show that the components of the s atomic orbitals in MBOHOs and the maximum bond orders obtained from the two kinds of MBOHO calculations are very close to each other, and that the two kinds of MBOHOs all have the excellent correlativity with the nuclear spin-spin coupling constants.The project supported by National Natural Science Foundation of China and the Excellent Young University Teacher's Foundation of State Education Commission of China. |
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Keywords: | Maximum bond order Maximum bond order hybrid orbital NMR Nuclear spin coupling constant Ab initio calculation |
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