Ab initio study of the interaction hyperpolarizabilities of H-bond dimers between two pi-systems

作者：Wang BQ; Li ZR^*; Wu D; Hao XY; Li RJ; Sun CC

来源：Journal of Physical Chemistry A, 2004, 108(13): 2464-2468.

DOI：10.1021/jp035635+

The effects of intermolecular interaction on dipole moment (mu), the mean (alpha) and anisotropy (Deltaalpha) of the polarizability, and the first and second hyperpolarizabilities (beta and gamma, respectively) for four hydrogen bond dimers between two pi-systems (HCN...HCN, HNC...HCN, HCN...HNC, and HNC...HNC) have been calculated in the finite-field approach. The properties were calculated at the MP4/d-aug-cc-pVTZ level. Intermolecular interaction significantly increases the first hyperpolarizabilities of four dimers between two g-systems (177% for HCN...HCN, 47.9% for HNC...HCN, 65.3% for HCN...HNC, and 37.9% for HNC...HNC). Intermolecular interaction effects of the second hyperpolarizabilities are 3.0% for HCN...HCN, -3.1% for HNC...HCN, 5.4% for HCN...HNC, and -2.1% for HNC...HNC. For the four dimers, electron correlation effects are important to the total and interaction electric properties.

• 出版日期2004-4-1
• 单位吉林大学