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Citation:
Liu Lei. Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule[J]. Acta Physico-Chimica Sinica,
;1998, 14(05): 391-393.
doi:
10.3866/PKU.WHXB19980502
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Based on the principle of the genetic al rithm, we have established a modified genetic al rithm program for molecular geometry optimizations, and performed calculations for a Lennard-Jones molecule with 38 atoms. The obtained ground state structure can not be give neither by a maximum of the total adjacency or by a minimum of the Wiener index, and then clearly shows its abnormal topological properties, fully contradicting Fritsche's toplogical criterion for estimating the ground state structure of a Lennard-Jones molecule.
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