| 密度泛函理论诸方法计算卤素和卤化物的比较研究 |
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| 引用本文： | 王遵尧,肖鹤鸣.密度泛函理论诸方法计算卤素和卤化物的比较研究[J].分子科学学报,2000,16(4):221-229. |
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| 作者姓名： | 王遵尧 肖鹤鸣 |
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| 作者单位： | 1. 南京理工大学化学系，江苏南京210094;盐城工学院化工系，江苏盐城224003
2. 南京理工大学化学系，江苏南京210094 |
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| 基金项目： | 江苏省教委自然科学基金资助项目!(JW990 36) |
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| 摘 要： | 用密度泛函理论（ＤＦＴ）的１９种方法，全优化计算了卤素（Ｆ２，Ｃｌ２，Ｂｒ２，Ｉ２）和卤化物（ＨＦ，ＨＣｌ，ＨＢｒ，ＨＩ，ＣｌＦ，ＢｒＣｌ）的键长，标准热容、标准熵和偶极矩，通过与实验值比较，求得诸方法计算结果的绝对误差和均方偏差。发现含Ｂｅｃｋｅ三参数交换泛函的方法在计算标准热容和标准熵的平均均方偏差最小，计算键长的平均均方偏差仅高于含Ｓｌａｔｅｒ交换的泛函的方法。
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| 关 键 词： | DFT方法 卤素 卤化物 标准热容 键长 |
| 文章编号： | 1000-9035(2000)04-0221-09 |
| 修稿时间： | 2000年4月26日 |
The Comparative investigation of the structure and propertyof halogen and halide with density function theory methods |
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| WANG Zun yao ,XIAO He ming.The Comparative investigation of the structure and propertyof halogen and halide with density function theory methods[J].Journal of Molecular Science,2000,16(4):221-229. |
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| Authors: | WANG Zun yao XIAO He ming |
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| Institution: | WANG Zun yao 1,2,XIAO He ming 1 |
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| Abstract: | The fully optimized bonds length, CV,m, Sm and dipole moments of halogen (F2,Cl2, Br2 and I2) and halide(HF,HCI,HBr,HI,ClF,BrCI) were calculated by means of 19density function theory (DFT) methods. The absolute error and standard deviation (SD) ofeach method have been investigated by comparing with experimental one. It has been foundthat the average SD of Cv,m and Sm calculated by Becke 3 parameter exchange functionalmethod were the best one, and the average SD of calculated bond length are only higher thanthe Slater exchange functional one. |
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| Keywords: | DFT method exchange function relative function halogen halided |
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