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  5. MNDO/GIAO perturbation calculation of <sup>13</sup>C and <sup>19</sup>F magn

MNDO/GIAO perturbation calculation of <sup>13</sup>C and <sup>19</sup>F magn

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：fbrjsdlf
【摘 要】
：
The basic approximation of the MNDO method is applied to the SCF-MO theory of nu-clear magnetic shielding constants.Gauge-invariant atomic orbitais（GIAO）and deriv
【作 者】
：
游效曾 吴伟雄 方维海 
【机 构】
：
InstituteofCoordinationChemistry
【出 处】
：
中国科学：化学英文版
【发表日期】
：
1995年9期
【关键词】
：
<sup>13</sup>C and <sup>19</sup>F NMR SHIELDING constant 
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The basic approximation of the MNDO method is applied to the SCF-MO theory of nu-clear magnetic shielding constants.Gauge-invariant atomic orbitais（GIAO）and derived equations are used to cal-culate NMR chemical shifts.A more simple and effective calculati
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