화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.30, 7144-7150, 2000
Quantum simulations of Ne-n-OH+ clusters
Structures and dynamics of Ne-n-OH+ clusters are investigated using both adiabatically corrected Ne-OH+ dimer potential energy surfaces and a three-dimensional interaction potential. The first rigorous test of the previously developed vibrational adiabatic approximation to construct potential energy surfaces for clusters comprising vibrationally excited monomers against calculations encompassing all coordinates is presented. Good agreement between the different approaches and with experiment is found. Frequency shifts, Delta v(n), for the OH+ stretching excitation as a function of the number, n, of neon atoms are presented. Under the assumption that the shift for the first completely filled solvation ring is representative an infrared transition of OH+ in a neon matrix at around 2845 cm(-1) is predicted. This value includes many-body contributions inferred from recent studies on Ne-n-HN2+.