Ab Initio Study of HOCl, HCl, H_2O, and Cl_2 Interacting with Four Water Molecules

Franz M. Geiger; Janice M. Hicks; C. de Dios

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Ab Initio Study of HOCl, HCl, H_2O, and Cl_2 Interacting with Four Water Molecules

机译：HOCl，HCl，H_2O和Cl_2与四种水分子相互作用的从头算研究

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We present an ab initio study of the interaction of the stratospherically significant compounds HOCl, HCl, H_2O, and Cl_2 with four water molecules representing an adsorption site on the surface of hexagonal ice. Using the 6-311++G(d, p) basis set and geometries optimized at the MP2 level of theory, the interaction energies of HOCl, HCl, H_2O, and Cl with the water tetramer were found to be -37, -26, -17, and -11 kJ/mol, respectively. Results indicated that when a small foreign molecule interacts with a water adsorption site in these systems, both adsorbed molecule and adsorption site maintain their original geometric and electronic structure. Optimized geometries of the test molecules at the prototypical ice adsorption site are reported.

机译：我们从头开始研究了平流层上重要的化合物HOCl，HCl，H_2O和Cl_2与四个水分子的相互作用，这些水分子代表六角形冰表面的吸附位。使用6-311 ++ G（d，p）基集和在MP2理论水平上优化的几何形状，发现HOCl，HCl，H_2O和Cl与水四聚体的相互作用能为-37，-26 ，-17和-11 kJ / mol。结果表明，当一个小的外来分子与这些系统中的水吸附位点相互作用时，被吸附的分子和吸附位点都保持其原始的几何和电子结构。报告了原型冰吸附位点上测试分子的最佳几何形状。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第9期|共9页
作者
Franz M. Geiger; Janice M. Hicks; C. de Dios;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Ab Initio Study of HOCl, HCl, H_2O, and Cl_2 Interacting with Four Water Molecules [J] . Franz M. Geiger, Janice M. Hicks, C. de Dios The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第9期

机译：HOCl，HCl，H_2O和Cl_2与四种水分子相互作用的从头算研究
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Ab Initio Study of HOCl, HCl, H_2O, and Cl_2 Interacting with Four Water Molecules

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