On the treatment of long-range interactions in global potential energy surfaces for chemically bound systems

نویسندگان

  • L. L. Lodi
  • J. Tennyson
چکیده

This article may be used for research, teaching and private study purposes. Any substantial or systematic reproduction, redistribution , reselling , loan or sub-licensing, systematic supply or distribution in any form to anyone is expressly forbidden. The publisher does not give any warranty express or implied or make any representation that the contents will be complete or accurate or up to date. The accuracy of any instructions, formulae and drug doses should be independently verified with primary sources. The publisher shall not be liable for any loss, actions, claims, proceedings, demand or costs or damages whatsoever or howsoever caused arising directly or indirectly in connection with or arising out of the use of this material. The convergence of undamped, inverse power series asymptotic van der Waals expansions for the hydrogen molecule is tested. The role of this kind of expansion in the description of global potential energy surfaces for strongly bound molecules is discussed. The single-bond breaking dissociation channel of the water molecule is shown to display the same behaviour. It is suggested that such expansions do not provide a good starting point for this problem as they only become reliable when the interaction energy is very small.

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تاریخ انتشار 2008