A new look at the reduced-gradient-following path

被引：65

作者：

Crehuet, R

Bofill, JM

Anglada, JM

机构：

[1] CSIC, CID, Inst Invest Quim & Ambientals, ES-08034 Barcelona, Spain

[2] Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Catalunya, Spain

[3] Univ Barcelona, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Catalunya, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2002年 / 107卷 / 03期

关键词：

reaction path; reduced-gradient; following path; gradient extremals; transition states; turning points;

D O I：

10.1007/s00214-001-0306-x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The mathematical structure of the reduced-gradient-following (RGF) path introduced by Quapp et al. (1988 J. Comput. Chem. 19:1087) is reviewed and analyzed. We report two new algorithms to evaluate the RGF path. The RGF path is also compared mathematically and computationally with the gradient extremals path. An example of the evaluation of the RGF path is also reported.

引用

页码：130 / 139

页数：10

共 28 条

[1]

Anglada JM, 2001, J COMPUT CHEM, V22, P387, DOI 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO

[2]

2-R

[3]

[Anonymous], 1995, REACTION PATH CHEM C

[4] THE LOCAL DEFINITION OF THE OPTIMUM ASCENT PATH ON A MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE AND ITS PRACTICAL APPLICATION FOR THE LOCATION OF SADDLE POINTS [J].