| 范德华络合物Rg-HCl、Rg-ClH(Rg=Ne,Ar)异构化的量子化学及热力学的分析 |
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| 引用本文： | 韦吉崇,吴韬,居冠之,何佑秋. 范德华络合物Rg-HCl、Rg-ClH(Rg=Ne,Ar)异构化的量子化学及热力学的分析[J]. 无机化学学报, 2000, 16(5): 788-792 |
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| 作者姓名： | 韦吉崇 吴韬 居冠之 何佑秋 |
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| 作者单位： | [1]南京大学配位化学国家重点实验室 [2]西南师范大学化学化工学院 |
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| 基金项目： | 国家自然科学基金资助项目!（No．29873023）。 |
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| 摘 要： | 对标题异构化体系，在Ｇａｕｓｓｉａｎ９４程序的高水平ＭＰ４／６－３１１Ｇ＊＊下，进行了全参数几何优化、能量、频率计量得到了它们电子结构的相对稳定性。同时用统计热力学计算了Ｒｇ－ＨＣｌ、Ｒｇ－ＣｌＨ（Ｒｇ＝Ｎｅ，Ａｒ）等异构体的热力学性质及它们的相互转化的平衡常数等。结果表明：不同构型的稳定性是随实验温度变化的，两种构型也可在某一温度下共存。这一结果不同于仅通过电子结构能所的某异构体较稳定的简单推断
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| 关 键 词： | 范德华络合物 导构化 热力学函数 量子化学 |
| 收稿时间： | 2000-04-20 |
| 修稿时间： | 2000-04-20 |
The Thermodynamic and Quantum Chemical Analysis of Isomerization of Van Der Waals Complexes Rg-HCI.Rg-CIH(Rg = Ne, Ar) |
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| WEI Ji-Chong,WU Tao,JU Guan-Zhi and HE YOU-Qiu. The Thermodynamic and Quantum Chemical Analysis of Isomerization of Van Der Waals Complexes Rg-HCI.Rg-CIH(Rg = Ne, Ar)[J]. Chinese Journal of Inorganic Chemistry, 2000, 16(5): 788-792 |
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| Authors: | WEI Ji-Chong WU Tao JU Guan-Zhi HE YOU-Qiu |
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| Affiliation: | State Key Laboratory of Coordination Chemistry, Departmens of Chemistry, Institute of Mesoscopic Solid State Chemistry, Nanjing University, Nanjing 210093,State Key Laboratory of Coordination Chemistry, Departmens of Chemistry, Institute of Mesoscopic Solid State Chemistry, Nanjing University, Nanjing 210093,State Key Laboratory of Coordination Chemistry, Departmens of Chemistry, Institute of Mesoscopic Solid State Chemistry, Nanjing University, Nanjing 210093 and Chemistry and Chemistry Engineering College, Southwest Normal University, Chongqing 400715 |
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| Abstract: | For the isomerous system in the title, using the high-level mp4/6-311G * * of Gaussian 94 we have optimized their structures with full parameters, also we have computed their energies and frequencies. Their relative stability is obtained on the basis of energies of their electron structures. Meanwhile, we computed thermodynamic functions of Rg-HCl and Rg-ClH as well as equilibrium constant k of transformation reaction. All the results indicated that stabilities of different structures are dependent of experimental temperature, Rg-HCl and Rg-ClH may coexist with each other at certain temperature. The conclusion obtained is different from that derived from superficial analysis of energy of electronic structure, it reminds us that we shall take into account temperature and entropic effect while we deal with some weak-bond systems. |
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| Keywords: | van der waals complexes stability thermodynamic functions |
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