JOURNAL ARTICLE
BH<sub>4</sub><sup>-</sup>,CH<sub>4</sub>,NH<sub>4</sub><sup>+</sup>,AlH<sub>4</sub><sup>-</sup>,SiH<sub>4</sub>,PH<sub>4</sub><sup>+</sup>,GeH<sub>4</sub>的SCF-<italic>X<sub>a</sub></italic>计算方法研究
Year: 1984 Journal: Science in China Series B-Chemistry Biological Agricultural Medical & Earth Sciences (in Chinese) Vol: 14 (3)Pages: 202-208 Publisher: Science China Press
Abstract
本文通过球半径比的优化选择,给出了七个含氢正四面等价电子分子的SCF-X. 方法非重叠近似方案的计算结果.就中性分子CH4,SiH4及GeH4而言,总能量和结合能计算值有了显著改进,使SiH4和GeH4的成键稳定性得到了合理说明.对离子计算,同时给出了Watson球存在和不存在的计算结果,通过对比,说明自由离子是一种更不稳定的状态,而Watson球确是稳定离子的环境的合理模拟.对离子的结合能也作了讨论,并联系了有关晶体化合物的热稳定性作出了解释.与此同时,还发现优化球半径比与中央原子的电负性存在线性关系,且符合于Virial定理的要求.
Keywords:
Ampere Chemistry Adenylate kinase Physics Enzyme Biochemistry Thermodynamics
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Citation History
Topics
Hydrogen Storage and Materials
Physical Sciences → Materials Science → Materials Chemistry
Metal-Organic Frameworks: Synthesis and Applications
Physical Sciences → Chemistry → Inorganic Chemistry
Chemical Synthesis and Characterization
Physical Sciences → Environmental Science → Industrial and Manufacturing Engineering
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