ON THE ROLE OF BOND FUNCTIONS IN ACCURATE DESCRIPTION OF HYDROGEN-BONDED SYSTEMS HYDROGEN-FLUORIDE DIMER

被引：0
|
作者：
LATAJKA, Z [1 ]
RATAJCZAK, H [1 ]
机构：
[1] POLISH ACAD SCI, INST LOW TEMP & STRUCT RES, PL-50950 WROCLAW, POLAND
来源：
BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY | 1994年 / 42卷 / 04期
关键词：
QUANTUM CHEMICAL METHODS; BOND FUNCTIONS; HYDROGEN BOND; CORRELATED-CONSISTENT BASIS SET; HYDROGEN FLUORIDE DIMER; ELECTRIC MULTIPOLE MOMENTS; DIPOLE POLARIZABILITY COMPONENTS;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The performance of a variety of basis sets in evaluating the electric multipole moments and dipole polarizability components for hydrogen fluoride molecule was systematically examined. It is shown that addition of bond functions to the nucleus-centred basis set can accurately resemble the properties of isolated molecule. The calculated interaction energy at electron correlation level for the hydrogen fluoride dimer is -4.21 kcal/mol and is in excellent agreement with the theoretical estimation of interaction energy for this complex.
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页码：571 / 576
页数：6
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