ISSN:
0020-7608
Schlagwort(e):
transition-state optimization
;
free energy surface
;
intrinsic reaction coordinate
;
solution chemical reaction ergodography
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
To obtain a transition state (TS) in solution chemical reaction, a new TS optimization method has been proposed on a multidimensional free energy surface (FES). Analogous to the method for the Born-Oppenheimer potential energy surface using ab initio molecular orbital calculation, the present method utilizes force and Hessian on the FES, which can be calculated by molecular dynamics method and the free energy perturbation theory. Furthermore, on the basis of the method, we have proposed the definition of the intrinsic reaction coordinate (IRC) on the FES. According to not only the estimation of the computational demand but also the comparison of the numerical accuracy, we conclude that our method should be more efficient than such other methods that utilize only the free energy. Finally, it is discussed that the TS optimization and the IRC on the FES should become very important tools to develop a new research field called the solution chemical reaction ergodography. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 95-103, 1998
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
