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An improved method for the evaluation of transition states
Author(s) -
Scharfenberg Peter
Publication year - 1982
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.540030302
Subject(s) - maxima and minima , saddle point , simple (philosophy) , transition state , potential energy , line (geometry) , computational chemistry , force constant , saddle , energy (signal processing) , mathematics , statistical physics , mathematical optimization , physics , chemistry , mathematical analysis , classical mechanics , geometry , quantum mechanics , molecule , philosophy , biochemistry , epistemology , catalysis
A simple but efficient coupled iteration procedure is proposed for searching saddle points and extrema along the line of constrained minimum energy paths by (analytical) calculation of the derivatives, i.e., the reduced forces and reduced force constants. The advantage of the method is shown with analytical potentials as well as a calculation of HCHHNC rearrangement, as working examples.