Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential


Balta B. , GIANTURCO F.

CHEMICAL PHYSICS, vol.254, pp.203-213, 2000 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 254
  • Publication Date: 2000
  • Doi Number: 10.1016/s0301-0104(00)00037-9
  • Title of Journal : CHEMICAL PHYSICS
  • Page Numbers: pp.203-213

Abstract

Ab initio calculations are carried out, at various levels of treatment of correlation forces, for the orientation and distance dependence of the interaction between a helium atom and the structure of the ionic core found earlier in protonated He cluster studies, i.e. the linear (HeHHe)(+) triatomic molecular ion. Several aspects of the potential energy surface are discussed and specific details of the stable configuration analysed. The final energy surface is spline-fitted for further use in the stochastic calculations for the ground vibrational states of the small protonated clusters presented in a following paper. (C) 2000 Elsevier Science B.V. All rights reserved.