Hydrogen bond energy of the water dimer
Hydrogen bond energy of the water dimer
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DOI：
10.1021/jp952860l
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发表时间：
1996-02-22
影响因子：
--
通讯作者：
Dixon, DA
中科院分区：
文献类型：
--
作者：
Feyereisen, MW;Feller, D;Dixon, DA
用大尺度空气从头计算方法对水分子二聚体的结合能进行了计算。这些计算扩展了以前的相关性一致的基组工作，包括更大的基组（高达574个功能），和核心/价相关性的影响，现在已经包括在内。目前的工作证实了先前的估计值-4.9千卡/摩尔作为MP2（FC）的基础设定的限制。核心/价相关效应被发现增加结合能由类似0.05千卡/摩尔。水二聚体的电子结合能的最佳估计为-5.0 +/-0.1 kcal/mol。校正该值的零点和温度效应得到Δ H（375）= -3.2 +/- 0.1 kcal/mol。该值在最佳实验估计值-3.6 +/-0.5 kcal/mol的误差范围内，计算结果有利于实验能量范围的下限。在经验和半经验模型势中采用目前的估计应该是有用的。
Large scale air initio molecular orbital calculations on the binding energy of the water dimer have been performed. These calculations extend the previous correlation consistent basis set work to include larger basis sets (up to 574 functions), and core/valence correlation effects have now been included. The present work confirms the earlier estimate of -4.9 kcal/mol as the MP2(FC) basis set limit. Core/valence correlation effects are found to increase the binding energy by similar to 0.05 kcal/mol. The best estimate of the electronic binding energy of the water dimer is -5.0 +/- 0.1 kcal/mol. Correcting this value for zero-point and temperature effects yields the value Delta H(375) = -3.2 +/- 0.1 kcal/mol. This value is within the error limits of the best experimental estimate of -3.6 +/- 0.5 kcal/mol with the calculations favoring the lower end of the experimental energy range. It should be useful to adopt the present estimate in empirical and semiempirical model potentials.