CH4-CH4、CHF3-CH4、CH4-H2O 和 CHF3-H2O 二聚体的理论研究。

Theoretical study of CH4-CH4, CHF3-CH4, CH4-H2O, and CHF3-H2O dimers.

机构信息

Instituto de Química, Laboratório de Química Computacional, Universidade de Brasília, CP 4478, Brasília, DF, 70904-970, Brazil.

出版信息

J Phys Chem A. 2009 Dec 31;113(52):14818-23. doi: 10.1021/jp904962b.

DOI:10.1021/jp904962b

PMID:19670828

Abstract

We have studied systems with typical hydrogen bonding and others with interaction involving hydrogen. CH(4)-CH(4), CH(4)-H(2)O, CHF(3)-CH(4), and CHF(3)-H(2)O dimers were studied using MPWB1K, PBE1PBE, MP2, and QCISD levels of theory with a large number of basis functions. The Pople 6-31+G(2d), 6-311++G(2d,2p), and 6-311++G(3df,3pd) as well as Dunning augmented aug-cc-pVDZ and aug-cc-pVTZ basis sets were used. The dimer geometries were fully optimized. An optimal basis set was determined for these systems to achieve a suitable compromise between accuracy and computational feasibility. A proper strategy was found for the electronic property calculations of dimers studied: the use of aug-cc-pVDZ as the optimal basis set at MP2 level. Dipole moments, polarizabilities, BSSE effects, and DeltaZPE were also analyzed for these dimers.

摘要

我们研究了具有典型氢键的体系和涉及氢键相互作用的体系。使用 MPWB1K、PBE1PBE、MP2 和 QCISD 理论水平以及大量基函数研究了 CH(4)-CH(4)、CH(4)-H(2)O、CHF(3)-CH(4) 和 CHF(3)-H(2)O 二聚体。使用了 Pople 6-31+G(2d)、6-311++G(2d,2p) 和 6-311++G(3df,3pd)以及 Dunning 增强 aug-cc-pVDZ 和 aug-cc-pVTZ 基组。二聚体的几何形状进行了完全优化。为这些体系确定了最佳基组，以在准确性和计算可行性之间取得适当的平衡。对于所研究的二聚体的电子性质计算找到了一个合适的策略：在 MP2 水平下使用 aug-cc-pVDZ 作为最佳基组。还分析了这些二聚体的偶极矩、极化率、BSSE 效应和 DeltaZPE。