COMPARISON OF VARIATIONAL TRANSITION-STATE THEORY AND QUANTUM SUDDEN CALCULATIONS OF 3-DIMENSIONAL RATE COEFFICIENTS FOR THE REACTIONS D(H)+BRH-]DBR(HBR)+H

COMPARISON OF VARIATIONAL TRANSITION-STATE THEORY AND QUANTUM SUDDEN CALCULATIONS OF 3-DIMENSIONAL RATE COEFFICIENTS FOR THE REACTIONS D(H)+BRH-]DBR(HBR)+H

We calculate rate coefficients for the three-dimensional reactions H+BrH→HBr+H and D+BrH→DBr+H using two different dynamical methods but with the same potential energy surface. One method is a three-dimensional quantum mechanical technique in which the energy sudden approximation is used for the ent...

Deskribapen osoa

Xehetasun bibliografikoak
Egile Nagusiak:	Clary, D, Garrett, B, Truhlar, D
Formatua:	Journal article
Hizkuntza:	English
Argitaratua:	1983

Antzeko izenburuak

CLOSE-COUPLING CALCULATIONS ON THE H + BRH-]HBR + H REACTION IN 3 DIMENSIONS
nork: Clary, D
Argitaratua: (1985)

QUANTAL SUDDEN CALCULATIONS ON THE EXCHANGE-REACTIONS OF VIBRATIONALLY EXCITED HBR (V=1) WITH H-ATOM AND D-ATOM IN 3 DIMENSIONS
nork: Clary, D
Argitaratua: (1983)

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
nork: Bondi, D, et al.
Argitaratua: (1982)

RATE COEFFICIENT CALCULATIONS ON THE 3-DIMENSIONAL D+HC1-]DC1+H REACTION USING A NEW QUANTUM-DYNAMICAL APPROXIMATION
nork: Clary, D
Argitaratua: (1981)

MODE-SELECTIVE CHEMISTRY IN THE REACTIONS OF OH WITH HBR AND HCL
nork: Clary, D, et al.
Argitaratua: (1994)

CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2
nork: Althorpe, S, et al.
Argitaratua: (1991)

QUANTUM AND QUASI-CLASSICAL CALCULATIONS ON THE OH+CO-]CO2+H REACTION
nork: Clary, D, et al.
Argitaratua: (1993)

H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations
nork: Munn, N, et al.
Argitaratua: (1996)

QUANTUM SCATTERING CALCULATIONS ON THE OH+H2(V=0,1), OH+D2, AND OD+H-2 REACTIONS
nork: Clary, D
Argitaratua: (1992)

INFINITE-ORDER SUDDEN CALCULATION OF RAMAN Q-BRANCH LINEWIDTHS FOR H2O+H2O
nork: Agg, P, et al.
Argitaratua: (1991)

A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction.
nork: Shan, X, et al.
Argitaratua: (2013)

Distorted-wave calculations for the three dimensional chemical reaction H + H2(v ≤ 2, j = 0) → H2(v′ ≤ 2, j′, mj) + H
nork: Clary, D, et al.
Argitaratua: (1980)

QUANTUM SCATTERING CALCULATIONS ON THE CH4+OH-]CH3+H2O REACTION
nork: Nyman, G, et al.
Argitaratua: (1994)

Quantum dynamics of the abstraction reaction of H with cyclopropane.
nork: Shan, X, et al.
Argitaratua: (2014)

Quantum reactive scattering of H + hydrocarbon reactions.
nork: Kerkeni, B, et al.
Argitaratua: (2006)

Quantum dynamics calculations of the Mu+CH4 -> MuH+CH3 reaction rate constants
nork: Kerkeni, B, et al.
Argitaratua: (2006)

Rate constants for the CH4+H -> CH3+H-2 reaction calculated with a generalized reduced-dimensionality method
nork: Palma, J, et al.
Argitaratua: (2002)

Quantum scattering and quasi-classical trajectory calculations for the H(2)+OH reversible arrow H(2)O+H reaction on a new potential surface
nork: Pogrebnya, S, et al.
Argitaratua: (2000)

QUANTUM REACTIVE SCATTERING OF 4-ATOM REACTIONS WITH NONLINEAR GEOMETRY - OH+H-2-]H2O+H
nork: Clary, D
Argitaratua: (1991)

Quantum scattering calculations on chemical reactions
nork: Althorpe, S, et al.
Argitaratua: (2003)

DISTORTED-WAVE CALCULATIONS FOR THE 3-DIMENSIONAL CHEMICAL-REACTION H+H2(VLESS-THAN-OR-EQUAL-TO2,4=0)-]H2(V'LESS-THAN-OR-EQUAL-TO2,4',MJ')+H
nork: Clary, D, et al.
Argitaratua: (1980)

QUANTUM SCATTERING CALCULATIONS ON H2O+H-]H2+OH AND ISOTOPES - ROTATIONAL DISTRIBUTIONS AND CROSS-SECTIONS
nork: Nyman, G, et al.
Argitaratua: (1993)

THE INFINITE-ORDER-SUDDEN METHOD FOR LIGHT-HEAVY-LIGHT REACTIONS - APPLICATION TO D+HCI-]DCI+H
nork: Clary, D, et al.
Argitaratua: (1982)

A full-dimensional quantum dynamical study of vibrational relaxation in H-2+H-2
nork: Pogrebnya, S, et al.
Argitaratua: (2002)

Vibrational relaxation in H-2+H-2: full-dimensional quantum dynamical study
nork: Pogrebnya, S, et al.
Argitaratua: (2003)

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

APPLICATION OF A DYNAMICAL S-MATRIX METHOD TO THE 3-DIMENSIONAL H+H2 EXCHANGE-REACTION
nork: Clary, D, et al.
Argitaratua: (1979)

VIBRATIONALLY ADIABATIC DISTORTED-WAVE CALCULATION FOR THE ROTATIONALLY EXCITED REACTION H+H-2(V=O,J)-]H-2(V'=0,J')+H
nork: Clary, D, et al.
Argitaratua: (1981)

Quantum stereodynamics of four-atom reactions: theory and application to H(2)+OH <-> H(2)O+H
nork: Miranda, d, et al.
Argitaratua: (1999)

Quasiclassical trajectory study of the reaction H-2+OH->H2O+H: Comparison with quantum results
nork: Palma, J, et al.
Argitaratua: (1997)

Quantum dynamics and kinetics of the abstraction reactions by H atoms of primary and secondary hydrogens in C3H8
nork: Kerkeni, B, et al.
Argitaratua: (2005)

Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
nork: Kerkeni, B, et al.
Argitaratua: (2004)

QUANTUM CALCULATIONS ON THE RATE-CONSTANT FOR THE O + OH REACTION
nork: Clary, D, et al.
Argitaratua: (1984)

REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE REACTIONS
nork: Munn, N, et al.
Argitaratua: (1995)

QUANTUM-MECHANICAL CALCULATIONS ON THE AR++N-2 CHARGE-TRANSFER REACTION
nork: Clary, D, et al.
Argitaratua: (1989)

ULTRA-LOW TEMPERATURE KINETICS OF NEUTRAL-NEUTRAL REACTIONS - NEW EXPERIMENTAL AND THEORETICAL RESULTS FOR OH+HBR BETWEEN 295-K AND 23-K
nork: Sims, I, et al.
Argitaratua: (1994)

Full-dimensional quantum calculations of the vibrational states of H5+
nork: Song, Hongwei, et al.
Argitaratua: (2013)

Quantum scattering study of the abstraction reactions of H atoms from CH3NH2
nork: Kerkeni, B, et al.
Argitaratua: (2007)

Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
nork: Pogrebnya, S, et al.
Argitaratua: (1997)

HBR Guide to : Project Management /
Argitaratua: ([201)