The Journal of Physical Chemistry A

Crystalline effects on the properties of the dative bond: A computational study of HCN-BF3

G Venter, J Dillen

文献索引：Gbbels, Dirk; Meyer, Gerd Zeitschrift fur Anorganische und Allgemeine Chemie, 2002 , vol. 628, # 8 p. 1799 - 1805

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被引用次数: 14

摘要

... Volume: Page ... 22,23 Basis sets ranged from double-ζ 6-31G(d) 24 to triple-ζ 6-311+G(d,p). 25 Crystal phase effects were simulated ... 8 To retain the local symmetry within the crystal, which was determined to be C i , the molecules were added in a pairwise fashion ...