Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

In a recent paper, we have developed an efficient implementation of the ring polymer molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in the gas phase, and illustrated it with applications to some benchmark atom-diatom reactions. In this paper, we show that the sa...

書誌詳細
主要な著者:	Suleimanov, Y, Collepardo-Guevara, R, Manolopoulos, D
フォーマット:	Journal article
言語:	English
出版事項:	2011

類似資料

Bimolecular reaction rates from ring polymer molecular dynamics.
著者:: Collepardo-Guevara, R, 等
出版事項: (2009)

Bimolecular reaction rates from ring polymer molecular dynamics (vol 130, 174713, 2009)
著者:: Collepardo-Guevara, R, 等
出版事項: (2009)

Erratum: Bimolecular reaction rates from ring polymer molecular dynamics (Journal of Chemical Physics (2009) 130 (174713))
著者:: Collepardo-Guevara, R, 等
出版事項: (2009)

Erratum: "Bimolecular reaction rates from ring polymer molecular dynamics" [J. Chem. Phys. 130, 174713 (2009)].
著者:: Collepardo-Guevara, R, 等
出版事項: (2010)

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
著者:: Suleimanov, Yu.V., 等
出版事項: (2014)

Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
著者:: Li, Yongle, 等
出版事項: (2014)

Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O
著者:: Allen, Joshua W., 等
出版事項: (2014)

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects
著者:: Li, Yongle, 等
出版事項: (2014)

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H
著者:: Perez de Tudela, R, 等
出版事項: (2012)

A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.
著者:: Suleimanov, Y, 等
出版事項: (2013)

Proton transfer in a polar solvent from ring polymer reaction rate theory.
著者:: Collepardo-Guevara, R, 等
出版事項: (2008)

Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH[subscript 4] → HCl + CH[subscript 3] from Ring Polymer Molecular Dynamics
著者:: Li, Yongle, 等
出版事項: (2015)

Quantum dynamics calculations of the Mu+CH4 -> MuH+CH3 reaction rate constants
著者:: Kerkeni, B, 等
出版事項: (2006)

Resonances in bimolecular reactions
著者:: Liu, K, 等
出版事項: (2002)

Chemical reaction rates from ring polymer molecular dynamics.
著者:: Craig, I, 等
出版事項: (2005)

Rate constants for the CH4+H -> CH3+H-2 reaction calculated with a generalized reduced-dimensionality method
著者:: Palma, J, 等
出版事項: (2002)

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.
著者:: Banks, S, 等
出版事項: (2009)

Properties of a-C:H films deposited in CH4 H2 and CH4he DC plasma
著者:: Awang, R., 等
出版事項: (2009)

QUANTUM SCATTERING CALCULATIONS ON THE CH4+OH-]CH3+H2O REACTION
著者:: Nyman, G, 等
出版事項: (1994)

A refined ring polymer molecular dynamics theory of chemical reaction rates.
著者:: Craig, I, 等
出版事項: (2005)

DOPPLER-RESOLVED LASER PROBING OF PHOTON-INITIATED BIMOLECULAR COLLISIONS O(D(1))+CH4-]OH(V,N)+CH3
著者:: Brouard, M, 等
出版事項: (1994)

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods
著者:: Wang, Yan, 等
出版事項: (2015)

EXPERIMENTAL AND RRKM MODELING STUDY OF THE CH3+H AND CH3+D REACTIONS
著者:: Brouard, M, 等
出版事項: (1989)

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study
著者:: Song, Hongwei, 等
出版事項: (2014)

Reduced dimensionality quantum dynamics of the polyatomic reaction CH3 + CH4 -> CH4 + CH3 on an ab initio surface
著者:: Remmert, S, 等
出版事項: (2009)

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.
著者:: Kerkeni, B, 等
出版事項: (2004)

Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
著者:: Kerkeni, B, 等
出版事項: (2004)

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).
著者:: Banks, S, 等
出版事項: (2009)

Application of One-Dimensional Semiclassical Transition State Theory to the CH3OH+H -> CH2OH/CH3O+H2 Reactions
著者:: Shan, X, 等
出版事項: (2018)

Theoretical studies on bimolecular reaction dynamics.
著者:: Clary, D
出版事項: (2008)

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D))
著者:: Suleimanov, Yury V., 等
出版事項: (2015)

STRUCTURES OF Ph3SnCH2CH2CH2SO2C6H4Me-p AND IPh2SnCH2CH2CH2SO2C6H4Me-p
著者:: Howie, R. Alan, 等
出版事項: (1994-09-01)

A molecular dynamics investigation on CO2–H2O–CH4 surface tension and CO2–CH4–H2O–graphite sheet contact angles
著者:: Wei Yong, 等
出版事項: (2023-10-01)

AN APPARENT ISOTOPE ANOMALY IN THE REACTION CH3 + H/D
著者:: Brouard, M, 等
出版事項: (1986)

Quantum dynamics of the O(P-3)+CH4 -> CH3+OH reaction
著者:: Clary, D
出版事項: (1999)

The dynamical stereochemistry of photon–initiated bimolecular reactions
著者:: Alexander, A
出版事項: (1997)

Synthesis and characterisation of the aminocarbene complexes [(eta(5)-C5H5)Fe(CO)(PPh3){=C(NHR2)(CH2R1)}]+BF4- [R-1 = H, Me or Pr; R-2 = H, Me, Et, CHMe2, CH2Ph, CH(Me)Ph, CH2CH=CH2 or CH2CH2OH]
著者:: Davies, S, 等
出版事項: (1998)

Measurements of C2 and CH chemiluminescence of CH4/H2 flames by a digital camera
著者:: Kazuhiro YAMAMOTO, 等
出版事項: (2024-04-01)

The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(3P) + CH4 → OH + CH3 reaction
著者:: Palma, J, 等
出版事項: (2000)

Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces
著者:: Kaliappan Muthukumar, 等
出版事項: (2018-02-01)