Vibrational ground state properties of H(5)(+) and its isotopomers from diffusion Monte Carlo calculations.
Diffusion Monte Carlo computations, with and without importance sampling, of the zero-point properties of H(5)(+) and its isotopomers using a recent high accuracy global potential energy surface are presented. The global minimum of the potential possesses C(2v) symmetry, but the calculations predict a D(2d) geometry for zero-point averaged structure of H(5)(+) with one H atom "in the middle" between two HH diatoms. The predicted zero-point geometries of the deuterated forms have H in the middle preferred over D in the middle and for a nonsymmetric arrangement of D atoms the preferred arrangement is one which maximizes the number of D as the triatomic ion. We speculate on the consequences of these preferences in scattering of H(2)+H(3)(+) and isotopomers at low energies, such as those in the interstellar medium.
Acioli
Paulo H
PH
Department of Physics and Astronomy, Northeastern Illinois University, Chicago, IL 60625, USA. p-acioli@neiu.edu
Xie
Zhen
Z
Braams
Bastiaan J
BJ
Bowman
Joel M
JM