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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Predicting the Proton Affinities of H↓(2)O and NH↓(3)
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Predicting the Proton Affinities of H↓(2)O and NH↓(3)

机译：预测H↓（2）O和NH↓（3）的质子亲和力

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摘要

High-level ab initio molecular orbital theory has been used to predict the proton affinities of H↓(2)0 and NH↓(3) at the CCSD(T) level with correlation-consistent basis sets through augmented quintuple-ξ for the former and augmented quadruple-ξfor the latter. Diffuse functions have been shown to yield faster convergence to the complete basis set limit for the prediction of highly accurate proton affinities. For these two systems, core-valence correlation effects are small, 0.13 kcal/mol, and were obtained from calculations with core-valence, correlation-consistent basis sets. The electronic component of the proton affinities are 171.56 kcal/ mol for H20 and 211.97 kcal/mol for NH3. The zero-point vibrational corrections were taken from experimental values where available and from scaled theoretical values otherwise. The final proton affinity (PA) values at 298 K are PA(H↓(2)O ) = 165.1 + 0.3 kcal/mol and PA(NH↓(3)) = 204.1 + 0.3 kcal/mol as compared to experimental values of PA(H↓(2)O) = 166.5 4- 1 kcal/mol and PA(NH↓(3)) = 204 4- 1 kcal/mol. The calculated values together with our estimated error limits suggest that the experimental value for H↓(2)O is too high by 1.5 kcal/mol.
机译：高级别的从头算分子轨道理论已被用于预测CCSD（T）水平上H↓（2）0和NH↓（3）的质子亲和力，并且通过前者的增加五元组-ξ建立了相关一致的基础集。并为后者增加了四重ξ。扩散函数已经显示出可以更快地收敛到完整的基集极限，以预测高精度的质子亲和力。对于这两个系统，核心价相关效应很小，为0.13 kcal / mol，是通过使用核心价相关相关基集进行计算获得的。质子亲和力的电子成分对于H20为171.56 kcal / mol，对于NH3为211.97 kcal / mol。零点振动校正是从可用的实验值以及从比例化的理论值中获得的。 298 K时的最终质子亲和力（PA）值为PA（H↓（2）O）= 165.1 + 0.3 kcal / mol和PA（NH↓（3））= 204.1 + 0.3 kcal / mol PA（H↓（2）O）= 166.54-1 kcal / mol和PA（NH↓（3））= 2044-1 kcal / mol。计算值和我们估计的误差极限表明，H↓（2）O的实验值太高了1.5 kcal / mol。

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