Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth pot...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй
Үндсэн зохиолчид:	Clary, D, Greene, S, Shan, X
Формат:	Journal article
Хэвлэсэн:	American Institute of Physics 2016

Ижил төстэй зүйлс

Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions
-н: Greene, SM, зэрэг
Хэвлэсэн: (2018)

An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions
-н: Greene, S, зэрэг
Хэвлэсэн: (2016)

Semiclassical transition state theory for chemical reactions
-н: Greene, S
Хэвлэсэн: (2016)

Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions
-н: Burd, TAH, зэрэг
Хэвлэсэн: (2019)

New developments in Semiclassical Transition-State Theory
-н: Shan, X, зэрэг
Хэвлэсэн: (2019)

Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions
-н: Shan, X, зэрэг
Хэвлэсэн: (2018)

Semiclassical transition state theory for chemical reactions: theory, development and applications
-н: Burd, T
Хэвлэсэн: (2020)

Semiclassical reaction rate constant of non-adiabatic system by means of initial value representation
-н: Jia-Xi Zeng, зэрэг
Хэвлэсэн: (2024-03-01)

Tunnelling and the kinetic isotope effect in CH3 + CH4 → CH4 + CH3: An application of semiclassical transition state theory
-н: Burd, T, зэрэг
Хэвлэсэн: (2018)

RATE CONSTANTS FOR CHEMICAL-REACTIONS OF RADICALS AT LOW-TEMPERATURES
-н: Clary, D, зэрэг
Хэвлэсэн: (1993)

RATE-CONSTANT FORMULAS FOR FAST REACTIONS
-н: Clary, D
Хэвлэсэн: (1994)

Analytic route to tunneling splittings using semiclassical perturbation theory
-н: Burd, TAH, зэрэг
Хэвлэсэн: (2020)

An improved semiclassical theory of radical pair recombination reactions
-н: Manolopoulos, D, зэрэг
Хэвлэсэн: (2013)

An improved semiclassical theory of radical pair recombination reactions
-н: Manolopoulos, D, зэрэг
Хэвлэсэн: (2013)

An improved semiclassical theory of radical pair recombination reactions.
-н: Manolopoulos, D, зэрэг
Хэвлэсэн: (2013)

RATE-CONSTANT CALCULATIONS ON THE C+ +HCL REACTION
-н: Dateo, C, зэрэг
Хэвлэсэн: (1989)

RATE CONSTANTS FOR THE REACTIONS OF IONS WITH DIPOLAR POLYATOMIC-MOLECULES
-н: Clary, D
Хэвлэсэн: (1987)

QUANTUM CALCULATIONS ON THE RATE-CONSTANT FOR THE O + OH REACTION
-н: Clary, D, зэрэг
Хэвлэсэн: (1984)

Theoretical investigation of the surface reaction N-(ads)+H-(ads)-> NH(ads) on Ru(0001) using density functional calculations, variational transition-state theory, and semiclassical tunneling method
-н: Volpi, A, зэрэг
Хэвлэсэн: (2004)

NEW QUANTUM-DYNAMICAL APPROXIMATION FOR LIGHT-HEAVY-LIGHT CHEMICAL-REACTIONS IN 3 DIMENSIONS THEORY
-н: Clary, D
Хэвлэсэн: (1981)

RATE-CONSTANT CALCULATIONS ON FAST DIATOM DIATOM REACTIONS
-н: Stoecklin, T, зэрэг
Хэвлэсэн: (1991)

Some semiclassical structure constants for AdS 4 × CP 3
-н: Changrim Ahn, зэрэг
Хэвлэсэн: (2018-02-01)

Calculations of rate constants for reactions of first and second row cations
-н: Gonzalez, A, зэрэг
Хэвлэсэн: (1997)

Semiclassical measures on hyperbolic surfaces have full support
-н: Dyatlov, Semen, зэрэг
Хэвлэсэн: (2019)

Reaction rate constant computations : theories and applications /
-н: Han, Keli, editor, зэрэг
Хэвлэсэн: (2014)

Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions.
-н: Lewis, A, зэрэг
Хэвлэсэн: (2014)

Quantum theory of chemical reaction dynamics
-н: Clary, D
Хэвлэсэн: (1998)

Rate constant calculations on the N(S-4)+OH((2)Pi) reaction
-н: Edvardsson, D, зэрэг
Хэвлэсэн: (2006)

Semiclassical theory of quantum stochastic resistors
-н: Tony Jin, зэрэг
Хэвлэсэн: (2023-01-01)

RATE-CONSTANT CALCULATIONS FOR ION-SYMMETRICAL TOP AND ION-ASYMMETRIC TOP REACTIONS
-н: Stoecklin, T, зэрэг
Хэвлэсэн: (1992)

FAST CHEMICAL-REACTIONS - THEORY CHALLENGES EXPERIMENT
-н: Clary, D
Хэвлэсэн: (1990)

KINETIC ISOTOPE EFFECTS IN THE MU+H2 AND MU+D2 REACTIONS - ACCURATE QUANTUM CALCULATIONS FOR THE COLLINEAR REACTIONS AND VARIATIONAL TRANSITION-STATE THEORY PREDICTIONS FOR ONE AND 3 DIMENSIONS
-н: Bondi, D, зэрэг
Хэвлэсэн: (1982)

CALCULATIONS OF RATE CONSTANTS FOR ION MOLECULE REACTIONS USING A COMBINED CAPTURE AND CENTRIFUGAL SUDDEN APPROXIMATION
-н: Clary, D
Хэвлэсэн: (1985)

On coupling constant thresholds in one dimension
-н: Yu.D. Golovaty
Хэвлэсэн: (2021-03-01)

Semiclassical phase reduction theory for quantum synchronization
-н: Yuzuru Kato, зэрэг
Хэвлэсэн: (2019-10-01)

COLLISIONS OF POLYATOMIC-MOLECULES WITH SOLID-SURFACES - A SEMICLASSICAL STOCHASTIC TRAJECTORY APPROACH
-н: Clary, D, зэрэг
Хэвлэсэн: (1984)

Determination of the Reaction Rate Constant for the Opposing Reaction by Integral Method
-н: X.Z. Huang, зэрэг
Хэвлэсэн: (2016-12-01)

Theories of chemical reaction rates
-н: 421906 Laidler, Keith J.
Хэвлэсэн: (1969)

RATES OF CHEMICAL-REACTIONS DOMINATED BY LONG-RANGE INTERMOLECULAR FORCES
-н: Clary, D
Хэвлэсэн: (1984)

Semiclassical physics /
-н: 410984 Brack, Matthias, зэрэг
Хэвлэсэн: (1997)