Erratum: Theoretical characterization of the minimum energy path for the reaction H+O2→HO2*→HO+O [J. Chem. Phys. 88, 6273 (1988)]

1989 ◽  
Vol 90 (12) ◽  
pp. 7613-7613 ◽  
Author(s):  
Stephen P. Walch ◽  
Celeste McMichael Rohlfing ◽  
Carl F. Melius ◽  
Charles W. Bauschlicher
Keyword(s):  
Minimum Energy ◽  
Chem Phys ◽  
Minimum Energy Path ◽  
Theoretical Characterization

Theoretical characterization of the minimum energy path for the reaction H+O2→HO2*→HO+O

1988 ◽  
Vol 88 (10) ◽  
pp. 6273-6281 ◽  
Author(s):  
Stephen P. Walch ◽  
Celeste McMichael Rohlfing ◽  
Carl F. Melius ◽  
Charles W. Bauschlicher
Keyword(s):  
Minimum Energy ◽  
Minimum Energy Path ◽  
Theoretical Characterization

Optimization-Based String Method for Finding Minimum Energy Path

2013 ◽  
Vol 14 (2) ◽  
pp. 265-275 ◽  
Author(s):  
Amit Samanta ◽  
Weinan E
Keyword(s):  
Minimum Energy ◽  
Smooth Curve ◽  
Chem Phys ◽  
Descent Method ◽  
Method Phys ◽  
Steepest Descent Method ◽  
Minimum Energy Path ◽  
String Method ◽  
Constrained Minimization Problems ◽  
Minimization Algorithms

AbstractWe present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition pathways between metastable states. Our method relies on the original formulation of the string method [Phys. Rev. B, 66,052301 (2002)], i.e. to evolve a smooth curve along a direction normal to the curve. The algorithm works by performing minimization steps on hyperplanes normal to the curve. Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems. This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method [J. Chem. Phys., 126(16), 164103 (2007)]. At the same time, it provides a more direct analog of the finite temperature string method. The applicability of the algorithm is demonstrated using various examples.

Theoretical Characterization of the Minimum-Energy Structure of (SF6)2

2015 ◽  
Vol 120 (8) ◽  
pp. 1788-1792 ◽  
Author(s):  
Tijo Vazhappilly ◽  
Aude Marjolin ◽  
Kenneth D. Jordan
Keyword(s):  
Minimum Energy ◽  
Energy Structure ◽  
Theoretical Characterization
Sign in / Sign up

Export Citation Format

Share Document