화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.13, 2464-2468, 2004
Ab initio study of the interaction hyperpolarizabilities of H-bond dimers between two pi-systems
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.