EXTENDED BASIS-SET CALCULATIONS OF THE INTERACTION ENERGY AND PROPERTIES OF THE AMMONIA DIMER

被引：24

作者：

CYBULSKI, SM ^{[1
]}

机构：

[1] OAKLAND UNIV,DEPT CHEM,ROCHESTER,MI 48309

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(94)00958-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Second-order Moller-Plesset calculations employing large basis sets which include bond functions are presented for (NH3)(2). The H-bonded structure is found to be more stable than a cyclic configuration. The nuclear quadrupole coupling constants for the N-14 nuclei are shown to be sensitive to rotational motions of the monomers.

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页码：451 / 457

页数：7

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