| C-P(V)键核自旋偶合常数的理论研究 |
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| 引用本文： | 廖显威,王莹,吴雪梅,赵颖,丁涪江.C-P(V)键核自旋偶合常数的理论研究[J].原子与分子物理学报,2004,21(1):161-164. |
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| 作者姓名： | 廖显威 王莹 吴雪梅 赵颖 丁涪江 |
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| 作者单位： | 四川师范大学化学学院,成都,610066 |
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| 基金项目： | 国家自然科学基金重点项目(20134020); 省教委重点科研项目资助课题 |
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| 摘 要： | 利用自然杂化轨道,以从头算级别的理论计算方法,选择较小基组STO-3G,研究了C-P(V)键的核自旋偶合常数,并用三种化合物进行验证,理论计算值较好地与文献值相符合.
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| 关 键 词： | 自然杂化轨道 从头算 核自旋偶合常数 |
| 文章编号： | 1000-0364(2004)01-0161-04 |
| 收稿时间： | 7/2/2003 12:00:00 AM |
Theoretical study on nuclear spin-spin coupling constants of C-P(V) bonds |
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| LIAO Xian-wei,WANG Ying,WU Xue-mei,ZHAO Ying,DING Fu-jiang.Theoretical study on nuclear spin-spin coupling constants of C-P(V) bonds[J].Journal of Atomic and Molecular Physics,2004,21(1):161-164. |
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| Authors: | LIAO Xian-wei WANG Ying WU Xue-mei ZHAO Ying DING Fu-jiang |
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| Abstract: | Ab initio natural hybridized orbital method with STO-3G basis set has been applied to study nuclear spin-spin coupling constants of C-P bonds, by which a general equation has been set up. Furthermore, three compounds have been chosen to test the equation, and the results are in basically agreement with the experimental values. |
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| Keywords: | Natural hybridized orbital Ab initio Nuclear spin-spin coupling constant |
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