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A new ab initio potential-energy surface of HO2(X2A) and quantum studies of HO2 vibrational spectrum and rate constants for the H+O2⇆O+OH reactions -: art. no. 244305
CX Xu et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Dynamics of the C(1D)+D2 reaction:: A comparison of crossed molecular-beam experiments with quasiclassical trajectory and accurate statistical calculations -: art. no. 234309
N Balucani et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Experimental and theoretical investigations of the reactions NH(X 3Σ-)+D(2S)→ND(X 3Σ-)+H(2S) and NH(X 3Σ-)+D(2S)→N(4S) plus HD(X 1Σg+) -: art. no. 204313
ZW Qu et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum wave packet study of S(1D)+HD reaction
F Gogtas et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
Resonances of CH2((a)over-tilde1A1) and their roles in unimolecular and bimolecular reactions -: art. no. 124308
SY Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Nonadiabatic time-dependent wave packet study of the D++H2 reaction system
TS Chu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Quantum wave packet study of S(1D)+D2→SD+D reaction
N Bulut et al.
CHEMICAL PHYSICS (2005)
The effect of zero-point energy differences on the isotope dependence of the formation of ozone: A classical trajectory study
R Schinke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
An openMP/MPI approach to the parallelization of iterative four-atom quantum mechanics
DM Medvedev et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2 -: art. no. 074304
S Ying Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Evaluated kinetic data for combustion modeling: Supplement II
DL Baulch et al.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2005)
Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates -: art. no. 024101
G Czakó et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A complete statistical analysis of the reaction between OH and CO
JP Senosiain et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2005)
Reactive scattering of Rydberg atoms: H*+D-2 -> HD+D*
E Wrede et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Quantum mechanical and quasi-classical trajectory reaction probabilities and cross sections for the S(D-1)+H-2,D-2,HD insertion reactions
L Banares et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Global 1 (1)A '' potential energy surface of CH2 and quantum dynamics of a sideways insertion mechanism for the C(D-1)+H-2 -> CH((2)Pi)+H reaction
B Bussery-Honvault et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Quantum and quasiclassical studies of the O(P-3)+HCl -> OH+Cl(P-2) reaction using benchmark potential surfaces
T Xie et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The observation of quantum bottleneck states
RT Skodje et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2004)
Quantum wave packet studies of the C(1D)+H2→CH+H reaction:: Integral cross section and rate constant
SY Lin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Dynamics of the S(1D)+H2 insertion reaction:: A combined quantum mechanical and quasiclassical trajectory study
L Bañares et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
New results for the OH (v=0,j=0)+CO (v=0,j=0)→H+CO2 reaction:: Five- and full-dimensional quantum dynamical study on several potential energy surfaces
R Valero et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Quantum integral cross-section and rate constant of the O(1D)+ H2 → OH+H reaction on a new potential energy surface
SY Lin et al.
CHEMICAL PHYSICS LETTERS (2004)
Quantum reactive scattering with a transmission-free absorbing potential
T Gonzalez-Lezana et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants
DM Medvedev et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The transition-state region of the O(3P)+O2(3Σg-) potential energy surface
R Schinke et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Product multiplet branching in the O(1D)+H2→OH(2Π)+H reaction
MH Alexander et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Reactions of C(1D) with H2 and its deuterated isotopomers, a wave packet study
SY Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Quantum dynamics of vibrationally activated OH-CO reactant complexes
Y He et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ultrafast excited-state deprotonation and electron transfer in hydroxyquinoline derivatives
TG Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure
H Teitelbaum et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Time-dependent quantum dynamical study of C(D-1)+H-2 -> CH+H and S(D-1)+H-2 -> SH+H reactive collisions
L Mouret et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Dynamics of the insertion reaction C(D-1)+H-2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations
N Balucani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
A wave packet based statistical approach to complex-forming reactions
SY Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Importance of intersystem crossing in the S(3P,1D)+H2→SH+H reaction
B Maiti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Quantum scattering calculations of the H+O2→O+OH reaction
RA Sultanov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Theoretical reaction dynamics study of the effect of vibrational excitation of CO on the OH+CO→H+CO2 reaction
R Valero et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Gaussian weighting in the quasiclassical trajectory method
L Bonnet et al.
CHEMICAL PHYSICS LETTERS (2004)
Role of CO vibration in the complex-forming OH plus CO→H+CO2 reaction -: art. no. 040701
R Valero et al.
PHYSICAL REVIEW A (2004)
Rapid neutral-neutral reactions at low temperatures: a new network and first results for TMC-1
IWM Smith et al.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2004)
A rigorous test of the statistical model for atom-diatom insertion reactions
EJ Rackham et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2
SY Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Dynamics of the N(2D)+H2 reaction on the (X)over-tilde2 A surface, propagating real wave packets with an arccos mapping of the Hamiltonian
P Defazio et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2003)
A QCT study of the microscopic mechanisms proceeding via the ground PES of the O(1D)+H2 (X1Σg+)→OH(X2Π)+H(2S) reaction
J Hernando et al.
CHEMICAL PHYSICS LETTERS (2003)
A quasiclassical trajectory study of the reaction OH plus CO→H+CO2
MJ Lakin et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Exact quantum mechanical calculations of rovibrational energy levels of hydrogen peroxide (HOOH)
SY Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Time-dependent wave packet study of the O+O2 (ν=0, j=0) exchange reaction
KL Yeh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Isotope dependence of the O+O2 exchange reaction:: Experiment and theory
P Fleurat-Lessard et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quasiclassical and capture studies on the O(1D)+H2 → OH+H reaction using a new potential energy surface for H2O
J Brandao et al.
CHEMICAL PHYSICS LETTERS (2003)
Double-valued potential energy surface for H2O derived from accurate ab initio data and including long-range interactions
J Brandao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Implementation of a fast analytic ground state potential energy surface for the N(2D)+H2 reaction
TS Ho et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Formation of ozone: Metastable states and anomalous isotope effect
D Babikov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Interference of quantized transition-state pathways in the H+D2→D+HD chemical reaction
DX Dai et al.
SCIENCE (2003)
Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction
L Bañares et al.
CHEMICAL PHYSICS LETTERS (2003)
Quantum origin of an anomalous isotope effect in ozone formation
D Babikov et al.
CHEMICAL PHYSICS LETTERS (2003)
Accurate quantum mechanical calculation for the N+OH reaction
MD Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Metastable states of ozone calculated on an accurate potential energy surface
D Babikov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Dynamics of the S(1D)+H2→SH+H reaction:: a quantitative description using an accurate quantum method
P Honvault et al.
CHEMICAL PHYSICS LETTERS (2003)
Quantum mechanical and quasi-classical trajectory study of the C(1D)+H2 reaction dynamics
L Bañares et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Theoretical investigation of the temperature dependence of the O+O2 exchange reaction
P Fleurat-Lessard et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum reaction dynamics and hyperspherical harmonics
A Kuppermann
ISRAEL JOURNAL OF CHEMISTRY (2003)
Toward a quantitative analysis of association reactions in the atmosphere
J Troe
CHEMICAL REVIEWS (2003)
Molecular potential-energy surfaces for chemical reaction dynamics
MA Collins
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Theoretical rate constants for the OH plus CO→H+CO2 reaction using variational transition state theory on analytical potential energy surfaces
R Valero et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Exploring the OH+CO→H+CO2 potential surface via dissociative photodetachment of (HOCO)-
TG Clements et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Effect of a single quantum rotational excitation on state-to-state dynamics of the O(1D)+H2→OH+H reaction -: art. no. 133201
XH Liu et al.
PHYSICAL REVIEW LETTERS (2002)
Forward scattering due to slow-down of the intermediate in the H+HD→D+H2 reaction
SA Harich et al.
NATURE (2002)
Trajectory-surface-hopping study of the Renner-Teller effect in the N(2D)+H2 reaction
F Santoro et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Quasiclassical trajectory study of energy and angular distributions for the H+CO2→OH+CO reaction
D Troya et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Quantum effects in the differential cross sections for the insertion reaction N(2D)+H2 -: art. no. 013201
N Balucani et al.
PHYSICAL REVIEW LETTERS (2002)
The O(1D)+H2 reaction at 56 meV collision energy:: A comparison between quantum mechanical, quasiclassical trajectory, and crossed beam results
FJ Aoiz et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Product state resolved dynamics of elementary reactions
M Brouard et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Does ozone have a barrier to dissociation and recombination?
R Hernández-Lamoneda et al.
CHEMICAL PHYSICS LETTERS (2002)
A globally smooth ab initio potential surface of the 1 A′ state for the reaction S(1D)+H2
TS Ho et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Converged five-dimensional quantum calculations for OH plus CO→H+CO2
DA McCormack et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Nonadiabatic quantum reactive scattering calculations for the O(1D)+H2, D2, and HD reactions on the lowest three potential energy surfaces
T Takayanagi
JOURNAL OF CHEMICAL PHYSICS (2002)
Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0, j=0)+CO(v=0,j=0)→CO2+H
DA McCormack et al.
CHEMICAL PHYSICS LETTERS (2002)
A quasiclassical trajectory and quantum mechanical study of the O(D-1)+D-2 reaction dynamics. Comparison with high resolution molecular beam experiments
FJ Aoiz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
A computational study of the OH(OD) plus CO reactions: Effects of pressure, temperature, and quantum-mechanical tunneling on product formation
RS Zhu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A study of the C(1D)+H2→CH+H reaction:: Global potential energy surface and quantum dynamics
B Bussery-Honvault et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2
HG Yu et al.
CHEMICAL PHYSICS LETTERS (2001)
Dispersion fitted finite difference method with applications to molecular quantum mechanics
SK Gray et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Predissociation dynamics of formyloxyl radical studied by the dissociative photodetachment of HCO2-/DCO2-+hν→H/D+CO2+e-
TG Clements et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Theoretical studies of the HO+O↔HO2↔H+O2 reaction.: II.: Classical trajectory calculations on an ab initio potential for temperatures between 300 and 5000 K
J Troe et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Coupled-channel statistical theory of the N(2D)+H2 and O(1D)+H2 insertion reactions
EJ Rackham et al.
CHEMICAL PHYSICS LETTERS (2001)
Strange and unconventional isotope effects in ozone formation
YQ Gao et al.
SCIENCE (2001)
A quasiclassical trajectory study of reactivity and product energy disposal in H+H2O, H+D2O, and H+HOD
D Troya et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Dynamics of the H+O2 → O+OHchain-branching reaction:: Accurate quantum mechanical and experimental absolute reaction cross sections
M Abu Bajeh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Dynamics of the N(2D)+D2 reaction from crossed-beam and quasiclassical trajectory studies
N Balucani et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Coriolis-coupled quantum dynamics for 0(1D)+H2→OH+H
TE Carroll et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Quasi-classical trajectory studies of the insertion reactions S(1D)+H2, HD, and D2
SD Chao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Quantum mechanical calculation of reaction probabilities and branching ratios for the O(1D)+HD → OH(OD) plus D(H) reaction on the (X)over-tilde1A′ and 11A adiabatic potential energy surfaces
M Hankel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Insertion and abstraction pathways in the reaction O(1D2)+H2→OH+H
FJ Aoiz et al.
PHYSICAL REVIEW LETTERS (2001)
Quantum wavepacket method for state-to-state reactive cross sections
SC Althorpe
JOURNAL OF CHEMICAL PHYSICS (2001)
A quantum-mechanical study of the dynamics of the O(1D)+H2→OH+H insertion reaction
P Honvault et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
State-to-state dynamics for O(1D)+D2→OD+D:: Evidence for a collinear abstraction mechanism
XH Liu et al.
PHYSICAL REVIEW LETTERS (2001)
Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface
R Siebert et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Kinetic origin of the ozone isotope effect: a critical analysis of enrichments and rate coefficients
C Janssen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Reaction dynamics of S(D-1)+H-2/D-2 on a new ab initio potential surface
AS Zyubin et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Mapping the OH+CO -> HOCO reaction pathway through IR spectroscopy of the OH-CO reactant complex
MI Lester et al.
FARADAY DISCUSSIONS (2001)
Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0.: III.: Total cross sections
EM Goldfield et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Statistical rate theory for the HO+O↔HO2↔H+O2 reaction system:: SACM/CT calculations between 0 and 5000 K
LB Harding et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Exploring the OH plus CO reaction coordinate via infrared spectroscopy of the OH-CO reactant complex
MI Lester et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
ABC: a quantum reactive scattering program
D Skouteris et al.
COMPUTER PHYSICS COMMUNICATIONS (2000)
Quantum mechanical calculation of product state distributions for the O(1D)+H2→OH+H reaction on the ground electronic state surface
M Hankel et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Direct mapping of insertion reaction dynamics:: S(1D)+H2→SH+H
SH Lee et al.
APPLIED PHYSICS B-LASERS AND OPTICS (2000)
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
SK Gray et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The dynamics of the O(1D) plus HD reaction:: A quasiclassical trajectory multisurface study
FJ Aoiz et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
A crossed-beam study of the reaction C(1D)+H2(X1Σ+,υ=0)→CH(X2Π,υ′)+H(2S)
A Bergeat et al.
CHEMICAL PHYSICS LETTERS (2000)
State-to-state reaction probabilities using bond coordinates:: Application to the Li + HF(v, j) collision
M Lara et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Quantum state specific dynamics for the O(1D)+HD→OD+H reaction
XH Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Quantum theory of bimolecular chemical reactions
G Nyman et al.
REPORTS ON PROGRESS IN PHYSICS (2000)
Parallel strategies for four-atom quantum dynamics calculations
EM Goldfield
COMPUTER PHYSICS COMMUNICATIONS (2000)
Verification of the insertion mechanism of N(2 2D) into H-H bonds by the vibrational state distribution measurement of NH(X 3Σ-,0≤ v≤3)
H Umemoto et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Potential energy surface of the (A)over-tilde state of NH2 and the role of excited states in the N(2D)+H2 reaction
LA Pederson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
The product rovibrational and spin-orbit state dependent dynamics of the complex reaction H+CO2→OH(2Π;ν,N,Ω, f)+CO:: Memories of a lifetime
M Brouard et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Chemical reaction dynamics with molecular beams
P Casavecchia
REPORTS ON PROGRESS IN PHYSICS (2000)
Global potential energy surfaces for the H+3 system.: Analytical representation of the adiabatic ground-state 1 1A′ potential
A Aguado et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
A crossed-beam study of the reaction O(D-1)+D-2: Collisional energy dependence of differential cross-section
P Hermine et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Classical trajectory calculations of the high pressure limiting rate constants and of specific rate constants for the reaction H+O-2 -> HO2: dynamic isotope effects between tritium plus O-2 and muonium plus O-2
LB Harding et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
A quantum state-resolved insertion reaction: O(D-1)+H-2(J=O) -> OH((2)Pi, v, N)+H(S-2)
XH Liu et al.
SCIENCE (2000)
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
MH Beck et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)