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- W965659110 endingPage "1016" @default.
- W965659110 startingPage "1011" @default.
- W965659110 abstract "在用非迭代的三重激发项来校正CCSD的CCSD(T)理论水平下,采用aug-cc-pVQZ基函数对He-HBr的分子间势进行了系统的研究.结果表明:He-HBr以线型结构存在.在极限基的情况下,复合物两种线型极小点结构He-H-Br和He-Br-H势阱深分别为28.792cm-1和35.707cm-1,对应He原子到HBr分子质心的距离R分别为0.407 nm和0.343 nm.讨论了不同的基函数和理论方法在研究此类弱束缚态复合物的分子间势时的可靠性及其对结果的影响,同时也给出了势函数的解析形式." @default.
- W965659110 created "2016-06-24" @default.
- W965659110 creator A5026684414 @default.
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- W965659110 date "2002-06-15" @default.
- W965659110 modified "2023-09-24" @default.
- W965659110 title "Rg—HX（Rg=He,Ne;X=F,Cl,Br）分子间势的精确量子化学从头计算研究——III.基态He—HBr" @default.
- W965659110 hasPublicationYear "2002" @default.
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