A concise method for kinetic energy quantisation

Authors: Yang, Yonggang¹; Kuhn, Oliver¹

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2445-2457(13)

Publisher: Taylor and Francis Ltd

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Abstract:

We present a straightforward method for obtaining exact classical and quantum molecular Hamiltonians in terms of arbitrary coordinates. As compared to other approaches the resulting expressions are rather compact, the physical meaning of each quantity is quite transparent, and in some cases the calculation effort will be greatly reduced. We also investigate systems with constraints to find the suggested method to be applicable in contrast to most conventional approaches to kinetic energy operators which cannot directly be applied to constrained systems. Two examples are discussed in detail, the monohydrated hydroxide anion and the protonated ammonia dimer.

Keywords: vibrational dynamics; kinetic energy operator; quantisation; strong hydrogen bonds

Document Type: Research article

DOI: 10.1080/00268970802562117

Affiliations: 1: Institut fur Chemie und Biochemie, Freie Universitat Berlin, Berlin, Germany

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