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Titolo:
Finding transition states using reduced potential-energy surfaces
Autore:
Bofill, JM; Anglada, JM;
Indirizzi:
Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Catalonia, Spain Univ Barcelona Barcelona Catalonia Spain E-08028 celona, Catalonia, Spain Univ Barcelona, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Catalonia, Spain Univ Barcelona Barcelona Catalonia Spain E-08028 celona, Catalonia, Spain CSIC, Inst Invest Quim & Ambientals Barcelona, ES-08034 Barcelona, Catalonia, Spain CSIC Barcelona Catalonia Spain ES-08034 08034 Barcelona, Catalonia, Spain
Titolo Testata:
THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 6, volume: 105, anno: 2001,
pagine: 463 - 472
SICI:
1432-881X(200105)105:6<463:FTSURP>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
STATIONARY-POINTS; SADDLE-POINTS; REACTION-PATH; LOCATION; ALGORITHM; WALKING; SEARCH;
Keywords:
locating transition states; saddle points; restricted quasi-Newton-Raphson algorithm update Hessian matrix formula;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
37
Recensione:
Indirizzi per estratti:
Indirizzo: Bofill, JM Univ Barcelona, Dept Quim Organ, C Marti & Franques 1, E-08028 Barcelona, Catalonia, Spain Univ Barcelona C Marti & Franques 1 Barcelona Catalonia Spain E-08028
Citazione:
J.M. Bofill e J.M. Anglada, "Finding transition states using reduced potential-energy surfaces", THEOR CH AC, 105(6), 2001, pp. 463-472

Abstract

We propose a method to locate saddle points that is based on the interplaybetween the driving coordinate and the restricted quasi-Newton algorithm, The method locates the transition state using a reduced potential-energy surface. The reduced potential-energy surface is characterized by the set of driving coordinates. The proposed algorithm starts at a point on the surface that is slightly perturbed from either reactant or product and, in principle, converges to the transition state. Finally we give a special type of update Hessian matrix formula that should be applied in optimizations carried out on reduced potential-energy surfaces.

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Documento generato il 03/04/20 alle ore 20:32:36