Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 1
Submit an article Journal homepage
24
Views
53
CrossRef citations to date
0
Altmetric
Original Articles

Molecular dynamics and chemical reactivity

A computer study of iodine atom recombination under high pressure conditions

A.J. Stace School of Molecular Sciences, University of Sussex, Brighton, BN1 9QJ, U.K.
&
J.N. Murrell School of Molecular Sciences, University of Sussex, Brighton, BN1 9QJ, U.K.
Pages 1-24 | Received 15 Sep 1976, Published online: 22 Aug 2006

Citations (53)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (3)

A.J. Marks, J.N. Murrell, A.J. Stace & H. Buscher. (1988) A model for the computer simulation of chemical reactions in the condensed phase. Molecular Physics 65:5, pages 1153-1169.
Read now
J. Carlier & A. Bauer. (1980) Microwave spectrum of silyl acetylene in the ground vibrational state and in the v 10 state. Molecular Physics 40:1, pages 231-235.
Read now
J.J. Nicolas, K.E. Gubbins, W.B. Streett & D.J. Tildesley. (1979) Equation of state for the Lennard-Jones fluid. Molecular Physics 37:5, pages 1429-1454.
Read now

Articles from other publishers (50)

Dhairyashil Ghatage, Gaurav Tomar & Ratnesh K. Shukla. (2015) Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids. The Journal of Chemical Physics 142:12.
Crossref
Francesco Delogu, Pierfranco Demontis, Giuseppe B. Suffritti & Antonio Tilocca. (1998) A classical molecular dynamics study of recombination reactions in a microporous solid. The Journal of Chemical Physics 109:7, pages 2865-2873.
Crossref
Branka M. Ladanyi & Richard M. Stratt. (1998) Short-Time Dynamics of Vibrational Relaxation in Molecular Fluids. The Journal of Physical Chemistry A 102:7, pages 1068-1082.
Crossref
Pierfranco Demontis & Giuseppe B. Suffritti. (1997) Structure and Dynamics of Zeolites Investigated by Molecular Dynamics. Chemical Reviews 97:8, pages 2845-2878.
Crossref
F. Delogu, P. Demontis, G. B. Suffritti & A. Tilocca. (1997) Molecular dynamics studies of chemical processes in zeolites. Il Nuovo Cimento D 19:11, pages 1665-1671.
Crossref
Richard C. Brower & S. Roy Kimura. 1997. Computer Simulation of Biomolecular Systems. Computer Simulation of Biomolecular Systems 223 243 .
Li Liu & Hua Guo. (1996) Validity of a hybrid quantum/classical approach in photodissociation/recombination of I2 in rare gas matrices. The Journal of Chemical Physics 104:2, pages 528-537.
Crossref
Branka M. Ladanyi & Richard M. Stratt. (1996) Short-Time Dynamics of Solvation:  Relationship between Polar and Nonpolar Solvation. The Journal of Physical Chemistry 100:4, pages 1266-1282.
Crossref
Jiali Gao. 1996. Reviews in Computational Chemistry. Reviews in Computational Chemistry 119 185 .
Li Liu & Hua Guo. (1995) A linear chain hybrid quantum/classical model for the photodissociation and recombination of I2( A ) in rare gas matrices . The Journal of Chemical Physics 103:18, pages 7851-7863.
Crossref
Li Liu & Hua Guo. (1995) Quantum/classical hybrid dynamics of I2(A) photodissociation and recombination in matrix Ar, linear chain model. Chemical Physics Letters 237:3-4, pages 299-307.
Crossref
A.J. Stace. (1995) A Monte Carlo model for simulating the behaviour of a quantum harmonic oscillator embedded in a classical cluster, liquid or solid. Chemical Physics Letters 232:3, pages 283-288.
Crossref
Dmitrii Beglov & Benoît Roux. (1994) Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations. The Journal of Chemical Physics 100:12, pages 9050-9063.
Crossref
Benjamin J. Schwartz, Jason C. King & Charles B. Harris. 1994. Ultrafast Dynamics of Chemical Systems. Ultrafast Dynamics of Chemical Systems 235 248 .
Eric P. Wallis & Donald L. Thompson. (1993) Molecular dynamics simulations of ring inversion in RDX. The Journal of Chemical Physics 99:4, pages 2661-2673.
Crossref
J. Z. Zhang & C. B. Harris. (1991) Generalized Brownian dynamics. III. Vibrational relaxation of heteronuclear diatomics in rare gases. The Journal of Chemical Physics 94:8, pages 5586-5591.
Crossref
A. J. Marks, J. N. Murrell & A. J. Stace. (1991) A molecular dynamics study of the isomerization of CH3NC in a dense argon fluid. The Journal of Chemical Physics 94:5, pages 3908-3918.
Crossref
Bradley J. Gertner, Kent R. Wilson & James T. Hynes. (1989) Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water. The Journal of Chemical Physics 90:7, pages 3537-3558.
Crossref
J. K. Brown, C. B. Harris & John C. Tully. (1988) Studies of chemical reactivity in the condensed phase. IV. Density dependent molecular dynamics simulations of vibrational relaxation in simple liquids. The Journal of Chemical Physics 89:11, pages 6687-6696.
Crossref
P. Mark Rodger, Mark G. Sceats & Robert G. Gilbert. (1988) Stochastic models for solution dynamics: The friction and diffusion coefficients. The Journal of Chemical Physics 88:10, pages 6448-6458.
Crossref
Frank H. Stillinger & Thomas A. Weber. (1988) Molecular dynamics simulation for chemically reactive substances. Fluorine. The Journal of Chemical Physics 88:8, pages 5123-5133.
Crossref
J.K. Brown, D.J. Russell, D.E. Smith & C.B. Harris. (1987) Theoretical studies of vibrational relaxation of iodine in low density liquid xenon. Revue de Physique Appliquée 22:12, pages 1787-1792.
Crossref
Frank H. Stillinger, Thomas A. Weber & Randall A. LaViolette. (1986) Chemical reactions in liquids: Molecular dynamics simulation for sulfur. The Journal of Chemical Physics 85:11, pages 6460-6469.
Crossref
Iwao Ohmine. (1986) Energy dissipation mechanism of the optically excited molecules in solvents: A trajectory study for a photoisomerization process of the π-conjugated molecule in Ar and water. The Journal of Chemical Physics 85:6, pages 3342-3358.
Crossref
J. P. Bergsma, M. H. Coladonato, P. M. Edelsten, J. D. Kahn, K. R. Wilson & D. R. Fredkin. (1986) Transient x-ray scattering calculated from molecular dynamics. The Journal of Chemical Physics 84:11, pages 6151-6160.
Crossref
J. Schroeder & J. Troe. (1985) Solvent-shift and transport contributions in reactions in dense media. Chemical Physics Letters 116:6, pages 453-459.
Crossref
. 1985. Diffusion-Limited Reactions. Diffusion-Limited Reactions 387 400 .
Dong-Pao Chou & Sidney Yip. (1984) Molecular dynamics simulation of thermal ignition in a reacting hard sphere fluid. Combustion and Flame 58:3, pages 239-253.
Crossref
B. Otto, J. Schroeder & J. Troe. (1984) Photolytic cage effect and atom recombination of iodine in compressed gases and liquids: Experiments and simple models. The Journal of Chemical Physics 81:1, pages 202-213.
Crossref
Philippe Bado, Charles Dupuy, Douglas Magde, Kent R. Wilson & Michael M. Malley. (1984) Molecular dynamics of chemical reactions in solution: Experimental picosecond transient spectra for I2 photodissociation. The Journal of Chemical Physics 80:11, pages 5531-5538.
Crossref
C. L. BrooksIIIIII & Martin Karplus. (1983) Deformable stochastic boundaries in molecular dynamics. The Journal of Chemical Physics 79:12, pages 6312-6325.
Crossref
B.C. Freasier, D.L. Jolly & Sture Nordholm. (1983) Simulation of microscopic chemical processes. V. Dissociation of bromine in liquid argon. Chemical Physics 82:3, pages 369-378.
Crossref
D. H. Tsai & S. F. Trevino. (1983) Molecular dynamical studies of the dissociation of a diatomic molecular crystal. I. Energy exchange in rapid exothermic reactions. The Journal of Chemical Physics 79:4, pages 1684-1697.
Crossref
M. W. Balk, C. L. BrooksIIIIII & S. A. Adelman. (1983) Dynamics of liquid state chemical reactions: Photodissociation dynamics and geminate recombination of molecular iodine in liquid solution. The Journal of Chemical Physics 79:2, pages 804-815.
Crossref
J.-C. Dutoit, J.-M. Zellweger & H. van den Bergh. (1983) The photolytic cage effect of iodine in gases and liquids. The Journal of Chemical Physics 78:4, pages 1825-1837.
Crossref
David J. Nesbitt & James T. Hynes. (1982) Slow vibrational relaxation in picosecond iodine recombination in liquids. The Journal of Chemical Physics 77:4, pages 2130-2143.
Crossref
W. Craven, J.N. Murrell & A.J.C. Varandas. (1982) An analytical expression for the minimum of the effective potential of a rotating—vibrating diatomic molecule. Chemical Physics Letters 89:5, pages 368-370.
Crossref
David J. Nesbitt & James T. Hynes. (1982) Vibrational energy transfer from highly excited anharmonic oscillators. Dependence on quantum state and interaction potential. The Journal of Chemical Physics 76:12, pages 6002-6014.
Crossref
P.C. Wraight. (1982) Association of atomic oxygen and airglow excitation mechanisms. Planetary and Space Science 30:3, pages 251-259.
Crossref
C. L. BrooksIIIIII & S. A. Adelman. (1982) Dynamics of liquid state chemical reactions: R -dependent correlation functions for I.+I. in CCl4 . The Journal of Chemical Physics 76:2, pages 1007-1023.
Crossref
Raymond Kapral. 1981. Advances in Chemical Physics. Advances in Chemical Physics 71 181 .
Benson Ross Sundheim. (1980) Collision and encounter statistics from a molecular dynamics computation on a model of a fused salt. The Journal of Chemical Physics 73:5, pages 2474-2479.
Crossref
J. M. Zellweger & H. van den Bergh. (1980) The photolytic cage effect of iodine in the gas phase. The Journal of Chemical Physics 72:10, pages 5405-5411.
Crossref
James T. Hynes, Raymond Kapral & Glenn M. Torrie. (1980) Stochastic trajectory simulation of iodine recombination in liquids. The Journal of Chemical Physics 72:1, pages 177-188.
Crossref
Scott H. Northrup & James T. Hynes. (1979) Short range caging effects for reactions in solution. I. Reaction rate constants and short range caging picture. The Journal of Chemical Physics 71:2, pages 871-883.
Crossref
Scott H. Northrup & James T. Hynes. (1978) Coupling of translational and reactive dynamics for a Fokker–Planck model. The Journal of Chemical Physics 68:7, pages 3203-3216.
Crossref
A.J. Stace. (1978) A computer simulation of the iodine molecule dissociation reaction. Chemical Physics Letters 55:1, pages 77-79.
Crossref
Raymond Kapral. (1978) Kinetic theory of chemical reactions in dense fluids. The Journal of Chemical Physics 68:4, pages 1903-1912.
Crossref
A. J. Stace & J. N. Murrell. (2004) Computer study of the hydrogen atom recombination reaction under high pressure conditions. International Journal of Chemical Kinetics 10:2, pages 197-212.
Crossref
Jürgen Troe. 1978. High Pressure Chemistry. High Pressure Chemistry 489 520 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.