| ^11B^35Cl和SiC的势能函数 |
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| 引用本文： | 凌农.^11B^35Cl和SiC的势能函数[J].绵阳师范高等专科学校学报,2008(2):50-53. |
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| 作者姓名： | 凌农 |
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| 作者单位： | 宜宾学院物理与电子工程系,四川宜宾644000 |
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| 摘 要： | 采用从头计算的方法研究了^11B^35Cl和SiC的结构和势能函数。对基态的^11B^35Cl，采用的是CISD／6—311＋G＊的方法。对基态的SiC分子采用的是B3LYP／6—311＋＋G＊＊的方法。根据CISD方法（对^11B^35Cl）和B3LYP方法（对SiC）的计算结果，采用最小二乘法拟舍出了Murrell-Sorbie势能函数的参数。并得出了力常数和光谱数据。
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| 关 键 词： | 势能函数 从头计算 光谱数据 |
The Potential Function Of ^11B^35Cl and SiC |
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| LING Nong.The Potential Function Of ^11B^35Cl and SiC[J].Journal of Mianyang Teachers College,2008(2):50-53. |
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| Authors: | LING Nong |
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| Institution: | LING Nong (Department of Physics and Electronic Engineering,Yibin College, Yibin, Sichuan 644000) |
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| Abstract: | In the present work , ab inito calculation is applied to study the structure and the potential energy function of 11^B35 ^Cl and SiC by using the methods of CISD/6 -311 ＋ G ＊ and B3LYP/6 -311 ＋ ＋ G ＊ ＊ respectively. Based on the calculated results of CISD and B3LYP methods for ^11B^35Cl and SiC respectively, the parameters of Murrell - Sorbic potential function are obtained by the least - square fitting. According to the fitted parameters, the force constants and spectrum data are calculated. |
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| Keywords: | potential function ab inito calculation spectrum data |
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