화학공학소재연구정보센터
Chemical Physics Letters, Vol.343, No.5-6, 588-596, 2001
Theoretical predictions of vibration-rotation-tunneling dynamics of the weakly bound trimer (H2O)(2)HCl
In this Letter we report a theoretical study of the vibration-rotation-tunneling (VRT) states of the (H2O)(2)HCl trimer. Five degrees of freedom are considered: two angles corresponding to the torsional (flipping) motions of the free, non-hydrogen-bonded, hydrogen atoms in the complex, and three angles describing the overall rotation of the trimer in the space. A two-dimensional potential energy surface is generated ab initio by symmetry-adapted perturbation theory (SAPT). Tunneling splittings, frequencies of the intermolecular vibrations, and vibrational line strengths of spectroscopic transitions are predicted.