| MNDO/GIAO PERTURBATION THEORY OF NMR SHIELDING CONSTANTS |
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| 引用本文： | 吴伟雄,游效曾,戴安邦. MNDO/GIAO PERTURBATION THEORY OF NMR SHIELDING CONSTANTS[J]. 中国科学B辑(英文版), 1988, 0(9) |
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| 作者姓名： | 吴伟雄 游效曾 戴安邦 |
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| 作者单位： | Shangbai Institute of Computer Technology，Coordination Chemistry Institute，Nanjing University，Coordination Chemistry Institute，Nanjing University |
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| 基金项目： | Project supported by the National Natural Science Foundation of China. |
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| 摘 要： | By virtue of gauge-invariant atomic orbitals (GIAO), the basic approximations of MNDO method have been applied to the SCFMO theory of nuclear magnetic shielding constants. The derived equations are used to calculate NMR shielding constants. A simpler and more effective integration for 1-electron operators 1/r_m, L_m, and L_m/r_m is proposed. By proper selection of MNDO parameters and the 2-center approximation, a satisfactory agreement is obtained between the calculated and experimental ~(13)C shielding constants for a rèpresentative set of hydrocarbons.
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MNDO/GIAO PERTURBATION THEORY OF NMR SHIELDING CONSTANTS |
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| WU WEIXIONG You XIAOZENG AND DAI ANBANG. MNDO/GIAO PERTURBATION THEORY OF NMR SHIELDING CONSTANTS[J]. Science in China(Chemistry), 1988, 0(9) |
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| Authors: | WU WEIXIONG You XIAOZENG AND DAI ANBANG |
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| Abstract: | |
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| Keywords: | ~(13)C NMR shielding constants MNDO/GIAO method theory of NMR shift. |
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