Optimized hyperplanar transition state theory (OH-TST). More...

#include "eon/Eigen.h"
#include "eon/Job.h"
#include "eon/Matter.h"
#include "eon/Parameters.h"

Classes
class	eonc::OHTSTJob
struct	eonc::OHTSTJob::PlaneAverages
class	OHTSTJob

Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.

Detailed Description

Optimized hyperplanar transition state theory (OH-TST).

Implements the reversible-work variational TST of Johannesson and Jonsson, J. Chem. Phys. 115, 9644 (2001), doi:10.1063/1.1415499. A hyperplanar dividing surface in the 3N-dimensional configuration space, parameterized by a point on a reactant->product guideline and a unit normal, is advanced by damped (velocity-zeroing) Verlet dynamics on the plane position (Eqs 5-7) and orientation (Eqs 8-10, Appendix A), driven by canonical-ensemble averages of the force sampled with thermostatted dynamics constrained to the plane. The free-energy barrier follows from the translational and rotational reversible work (Eqs 18-19), the flux prefactor from the direction-dependent effective mass (Eqs 23-24), and the configuration-integral ratio from crossing statistics of an unconstrained reactant trajectory (Eq 22).

Definition in file OHTSTJob.h.

Classes

Namespaces

Detailed Description