A backtracking algorithm for exact counting of internal molecular energy levels

M.J.H. Kemper; J.M.F. van Dijk; H.M. Buck

doi:10.1016/0009-2614%2878%2980405-9

A backtracking algorithm for exact counting of internal molecular energy levels

M.J.H. Kemper, J.M.F. van Dijk, H.M. Buck

Chemical Engineering and Chemistry

Research output: Contribution to journal › Article › Academic › peer-review

44 Citations (Scopus)

Abstract

An algorithm is described for counting exactly internal molecular energy levels. Difficulties in the concept of the density of states are reinvestigated. The influence of anharmonicity is shortly discussed and it is shown that reliable densities can only be obtained for low energies if anharmonicity constants are used.

Original language	English
Pages (from-to)	121-124
Number of pages	4
Journal	Chemical Physics Letters
Volume	53
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614%2878%2980405-9 https://doi.org/10.1016/0009-2614(78)80405-9
Publication status	Published - 1978

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title = "A backtracking algorithm for exact counting of internal molecular energy levels",

abstract = "An algorithm is described for counting exactly internal molecular energy levels. Difficulties in the concept of the density of states are reinvestigated. The influence of anharmonicity is shortly discussed and it is shown that reliable densities can only be obtained for low energies if anharmonicity constants are used.",

author = "M.J.H. Kemper and {van Dijk}, J.M.F. and H.M. Buck",

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AU - Kemper, M.J.H.

AU - van Dijk, J.M.F.

AU - Buck, H.M.

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AB - An algorithm is described for counting exactly internal molecular energy levels. Difficulties in the concept of the density of states are reinvestigated. The influence of anharmonicity is shortly discussed and it is shown that reliable densities can only be obtained for low energies if anharmonicity constants are used.

U2 - 10.1016/0009-2614%2878%2980405-9

DO - 10.1016/0009-2614%2878%2980405-9

M3 - Article

VL - 53

SP - 121

EP - 124

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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