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Stochastic search for isomers on a quantum mechanical surface
Author(s) -
Saunders Martin
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10407
Subject(s) - maxima and minima , potential energy surface , basis set , singlet state , basis (linear algebra) , quantum , surface (topology) , molecule , set (abstract data type) , quantum chemistry , transition state , computational chemistry , chemistry , statistical physics , materials science , mathematics , computer science , physics , quantum mechanics , geometry , organic chemistry , mathematical analysis , supramolecular chemistry , programming language , excited state , catalysis
Abstract In studying molecules with unusual bonding and structures, it is desirable to be able to find all the isomers that are minima on the energy surface. A stochastic search procedure is described for seeking all the isomers on a surface defined by quantum mechanical calculations involving random kicks followed by optimization. It has been applied to searching for singlet structures for C 6 using the restricted Hartree–Fock/6‐311G basis set. In addition to the linear chain and ring previously investigated, 11 additional structures (A–K) were located at this level. These provide a basis for discussing qualitative bonding motifs for this carbon cluster. The application of a similar idea to searching for transition states is discussed. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 621–626, 2004