skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Effects of reactant rotational excitations on H2 + NH2 → H + NH3 reactivity

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4904483· OSTI ID:1226646
 [1];  [1]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

Sponsoring Organization:
USDOE
Grant/Contract Number:
FG02-05ER15694
OSTI ID:
1226646
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 141 Journal Issue: 24; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

References (47)

Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations journal January 1974
Theoretical calculations of the thermal rate constants for the gas-phase chemical reactions hydrogen atom + ammonia .dblarw. hydrogen + amidogen and deuterium atom + ammonia-d3 .dblarw. deuterium + amidogen-d2 journal September 1990
Rotational effects in the H2+OH→H+H2O reaction rate: Full-dimensional close-coupling results journal October 2000
Nine-dimensional quantum dynamics study of the H 2 + NH 2 → H + NH 3 reaction: a rigorous test of the sudden vector projection model journal January 2014
Full-dimensional quantum calculations of the vibrational states of H5+ journal March 2013
Accurate quantum calculation for the benchmark reaction H 2 +OH→H 2 O +H in five‐dimensional space: Reaction probabilities for J =0 journal October 1993
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model journal June 2013
Kinetics and dynamics of the NH 3 + H → NH 2 + H 2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering journal July 2011
Effects of reagent rotation on the dynamics of the H2+OH reaction: A full dimension quantum study journal August 1998
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions journal July 2014
Communication: Rovibrationally selected absolute total cross sections for the reaction H 2 O + ( X 2 B 1 ; v 1 + v 2 + v 3 + = 000; N + K a+ K c+) + D 2 : Observation of the rotational enhancement effect journal December 2012
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H 2 O → OH + H 2 journal August 2011
Comment on “Reaction cross sections for the H+D2 (v=0,1) system for collision energies up to 2.5 eV: A multiconfiguration time-dependent Hartree wave-packet propagation study” [J. Chem. Phys. 110 , 241 (1999)] journal December 1999
Effects of reagent rotation and the accuracy of the centrifugal sudden approximation in the H2+CN reaction journal January 2000
Seven-dimensional quantum dynamics study of the H+NH3→H2+NH2 reaction journal June 2007
Rotational mode specificity in the Cl + CHD 3 → HCl + CD 3 reaction journal August 2014
The state-to-state-to-state model for direct chemical reactions: Application to D+H2→HD+H journal April 2006
The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple journal October 2014
Full dimensional time-dependent quantum dynamics study of the H+NH3→H2+NH2 reaction journal August 2008
Rotational, Steric, and Coriolis Effects on the F + HCl → HF + Cl Reaction on the 1 2 A′ Ground-State Surface journal April 2009
Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS journal October 2003
Analytical Potential Energy Surface and Kinetics of the NH 3 + H → NH 2 + H 2 Hydrogen Abstraction and the Ammonia Inversion Reactions journal April 2010
A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction journal May 2006
Reduced dimensionality theory of quantum reactive scattering journal June 1991
Seven dimensional quantum dynamics study of the H2+NH2→H+NH3 reaction journal November 2007
A Simple Picture for the Rotational Enhancement of the Rate for the F + HCl → HF + Cl Reaction:  A Dynamical Study Using a New ab initio Potential Energy Surface journal January 2006
Quantum mechanical close coupling approach to molecular collisions. j z ‐conserving coupled states approximation journal March 1974
On the Effect of Initial Rotation on Reactivity. A Multi-Configuration Time-Dependent Hartree (MCTDH) Wave Packet Propagation Study on the H + D 2 and D + H 2 Reactive Scattering Systems journal March 2001
Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit journal January 2014
Solution of the Schrödinger equation by a spectral method journal September 1982
Quasi-Classical Trajectory Calculations of the Hydrogen Abstraction Reaction H + NH 3 journal June 2010
Discrete-Variable Representations and their Utilization book January 2000
Analytical potential energy surface for the NH 3 +H↔NH 2 +H 2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates journal March 1997
Quantum dynamics of complex-forming bimolecular reactions journal January 2012
Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H 2 O (X = H, F, O( 3 P), and Cl) Reactions journal September 2013
Fully converged integral cross sections of diatom-diatom reactions and the accuracy of the centrifugal sudden approximation in the H2+OH reaction journal March 1999
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems journal November 2013
Quantum rate constants for the H2+OH reaction with the centrifugal sudden approximation journal July 1998
Communication: Ro-vibrational control of chemical reactivity in H+CH 4 → H 2 +CH 3 : Full-dimensional quantum dynamics calculations and a sudden model journal August 2014
Quantum dynamics of O(3P)+HCl→OH+Cl Effects of reagent rotational excitation
  • Nobusada, Katsuyuki; Moribayashi, Kengo; Nakamura, Hiroki
  • Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 5 https://doi.org/10.1039/a606156g
journal January 1997
Probing the effect of the H2 rotational state in O(1D)+H2→OH+H: Theoretical dynamics including nonadiabatic effects and a crossed molecular beam study journal November 2000
Effects of reactant rotation on the dynamics of the OH + CH 4 → H 2 O + CH 3 reaction: A six-dimensional study journal February 2014
State to State to State Dynamics of the D + H 2 H D + H Reaction: Control of Transition-State Pathways via Reagent Orientation journal March 2006
Quantum dynamics study of H+NH3→H2+NH2 reaction journal June 2007
Effect of a Single Quantum Rotational Excitation on State-to-State Dynamics of the O ( D 1 ) + H 2 O H + H Reaction journal September 2002
Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1 2 A potential energy surface journal March 2012
SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H 2 + NH 2H + NH 3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE journal September 2013

Similar Records

Related Subjects