ISSN:
0192-8651

Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry

Source:
Wiley InterScience Backfile Collection 1832-2000

Topics:
Chemistry and Pharmacology
,
Computer Science

Notes:
A computer program in Pascal is developed for computing the matching polynomials of graphs and lattices. This program is based on the recursive relation for matching polynomials outlined by Hosoya [Bull. Chem. Soc. Jpn., 44, 2332 (1971)], Gutman and Hosoya [Theor. Chim. Acta, 48, 279 (1978)], and others. The graph whose matching polynomial is of interest is reduced recursively until the graph reduces to several trees. The characteristic polynomial of a tree is the same as the matching polynomial. The characteristic polynomials of resulting trees are computed using the computer program based on Frame's method developed by Balasubramanian [Theor. Chim. Acta, 65, 49 (1984)]; J. Comput. Chem., 5, 387 (1984). The resulting polynomials are then assembled to compute the matching polynomial of the initial graph. The program is especially useful in generating the matching polynomials of graphs containing a large number of vertices. The matching polynomials thus generated are potentially useful in several applications such as lattice statistics (dimer covering problem), aromaticity, valence bond methods (enumeration of perfect matchings) in the calculation of grand canonical partition functions, in the computation of thermodynamic properties of saturated hydrocarbons, and in chemical documentation.

Additional Material:
8 Ill.

Type of Medium:
Electronic Resource

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