Subject: chemical reaction theory

From: Jonathan Connor <[email-masked]>
Date: Thu, 25 Mar 1999 17:25:48 +0000 (GMT)

Dear All,

The papers in the PCCP Special Issue on Chemical Reaction Theory (54 papers)
can now be downloaded in pdf format from  http://www.rsc.org/pccp
(provided your library subscribes to PCCP)

Best wishes,
Jonathan Connor
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Physical Chemistry Chemical Physics Issue 6

Contents

Research Papers

929 A very high accuracy potential energy surface for H3
Y.-S. Mark Wu, Aron Kuppermann and James B. Anderson

939 Potential energy surface for the reactions BeH2 + H ? BeH + H2
Michael A. Collins and Ryan P. A. Bettens

947 An analytical potential energy surface of the HClF (2A') system based on
ab initio calculations.  Variational transition state theory study of the H
+ ClF * F + HCl, Cl + HF and F + HCl * Cl + HF reactions and their deuterium
isotope variants
R.Say^ss, J. Hernando, J. Hijazo and Miguel Gonz^alez

957 Coupled ab initio potential energy surfaces for the reaction Cl(2P) +
HCl * ClH + Cl(2P)
Abigail J. Dobbyn, J. N. L. Connor, Nicholas A. Besley, Peter J. Knowles and
George C. Schatz

967 A study of FeCO+ with correlated wavefunctions
Kurt R. Glaesemann, Mark S. Gordon and Haruyuki Nakano

977 Photofragmentation spectra and potential energy surfaces of Sr+ Ar2
G. S. Fanourgakis, S. C. Farantos, Ch. L^|der, M. Velegrakis and S. S.
Xantheas

983 Theoretical investigation of the potential energy surface for the
reaction of NO3 with H
Luminita C. Jitariu and David M. Hirst

989 A theoretical study of the kinetics of C2H3 + H
Stephen J. Klippenstein and Lawrence B. Harding

999 An ab initio quasi-classical direct dynamics investigation of the F +
C2H4 * C2H3F + H product energy distributions
Kim Bolton, H. Bernhard Schlegel, William L. Hase and Kihyung Song

1013 Potential energy surface for unimolecular dissociations and
rearrangements of the ground state of [C2H3FO] systems
Lam Thanh Nguyen, Raman Sumathi and Minh Tho Nguyen

1025 A quantum chemical approach to the water assisted neutral hydrolysis of
ethyl acetate and its derivatives
Georg Schmeer and Peter Sturm

1031 A theoretical ab initio and Monte Carlo simulation study of the
pyridine + CCl2 reaction kinetics in the gas phase and in carbon
tetrachloride solution using canonical flexible transition state theory
Josefredo R. Pliego, Jr. and Wagner B. De Almeida

1037 A coupling between the equilibrium state variables of open molecular
and reactive systems
Roman F. Nalewajski

1051 Group functions, L^vwdin partition, and hybrid QC/MM methods for large
molecular systems
A. L. Tchougr^ieff

1061 A reaction class approach for modeling gas phase reaction rates
Thanh N. Truong, Wendell T. Duncan and Max Tirtowidjojo

1067 Quantum dynamics from ab initio points
D. Y. Wang, T. Peng, J. Z. H. Zhang, W. C. Chen, and C. H. Yu

1071 Classical canonical transformation theory as a tool to describe
multidimensional tunnelling in reactive scattering.  Hopping method
revisited and collinear H + H2 exchange reaction near the classical
threshold
Gennady V. Mil'nikov and Ant^snio J. C. Varandas

1081 Semiclassical calculation of cumulative reaction probabilities
Sophya Garashchuk and David J. Tannor

1091 Probabilities for the F + H2 * HF + H reaction by the hyperquantization
algorithm: alternative sequential diagonalization schemes
Vincenzo Aquilanti, Simonetta Cavalli, Dario De Fazio, Alessandro Volpi,
Antonio Aguilar, Xavier Gim^inez and Jos^i Mar^ma Lucas

1099 A theoretical study of the prereaction process of the H^w^w^wHF van der
Waals molecule
Toshiyuki Takayanagi and Yuzuru Kurosaki

1105 Exploring molecular motions in collinear HeH2+ and its isotopic
variants using periodic orbits
Pankaj Bhatia, Biswajit Maiti, Narayanasami Sathyamurthy, Stamalis
Stamatiadis and Stavros C. Farantos

1115 Nearside-farside analysis of state-selected differential cross sections
for reactive molecular collisions
Abigail J. Dobbyn, P. McCabe, J. N. L. Connor and Jes^zs F. Castillo

1125 Exact quantum 3D cross sections for the Ne + H2+ * NeH+ + H reaction by
the hyperspherical method.  Comparison with approximate quantum mechanical
and classical results
Ferm^mn Huarte-Larra^qaga, Xavier Gim^inez, Josep M. Lucas, Antonio Aguilar and
Jean-Michel Launay

1133 The influence of initial energy on product vibrational distributions
and isotopic mass effects in endoergic reactions: the Mg + FH case
Ferm^mn Huarte-Larra^qaga, Xavier Gim^inez, Margarita Albert^m, Antonio Aguilar,
Antonio Lagan^` and Jos^i M. Alvari^qo

1141 Helicity decoupled quantum dynamics and capture model cross sections
and rate constants for O(1D) + H2 * OH + H
Stephen K. Gray, Evelyn M. Goldfield, George C. Schatz and Gabriel G.
Balint-Kurti

1149 Quantum mechanical and quasi-classical rate constant calculations for
the O(3P) + HCl * OH + Cl reaction
F. J. Aoiz, L. Ba^qares, J. F. Castillo, M. Men^indez and J. E. Verdasco

1159 Quantum reaction dynamics of an asymmetric exoergic heavy-light-heavy
system: Cl + HBr * HCl + Br
Gennady V. Mil'nikov, Oleg I. Tolstikhin, Katsuyuki Nobusada and Hiroki
Nakamura

1165 State-to-state three-atom reactive scattering using adiabatic rotation
approximations
Dario De Fazio and Jes^zs F. Castillo

1173 Quantum dynamics of the O(3P) + CH4 * CH3 + OH reaction
David C. Clary

1181 Three-dimensional quantum scattering calculations on the Cl + CH4 ? HCl
+ CH3 reaction
Hua-Gen Yu and Gunnar Nyman

1191 Quantum studies of H2O + Cl * HO + HCl and H2O + Br * HO + HBr
reactions.  A comparison of two reduced dimensionality approaches
N. Rougeau, G. Nyman and C. Kubach

1197 Quantum-mechanical study of the resonances of the SN2 reaction Cl- +
CH3Cl * ClCH3 + Cl-
Marta I. Hern^andez, Jos^i Campos-Mart^mnez, Pablo Villarreal, Stefan Schmatz
and David C. Clary

1205 Reactive and nonreactive charge transfer by the FMS method: low energy
H+ + D2 and H + H2+ collisions
M. Chajia and R. D. Levine

1213 A classical-path surface-hopping study of Mu, H and T hot-atom
collisions with F2
Werner Jakubetz, J. N. L. Connor and Philip J. Kuntz

1227 Time-dependent studies of reaction dynamics: a test of mixed
quantum/classical time-dependent self-consistent field approximations
Lichang Wang and Anne B. McCoy

1237 Exciplex funnel resonances in chemical reaction dynamics: The
nonadiabatic tunneling case associated with an avoided crossing at a saddle
point
Ronald S. Friedman, Thomas C. Allison and Donald G. Truhlar

1249 Ultrafast photoinduced dissipative hydrogen switching dynamics in
thioacetylacetone
N. Doslic, K. Sundermann, L. Gonz^alez, O. M^s, J. Giraud-Girard and O. K^|hn

1259 Quantum dynamics of kinematic invariants in tetra- and polyatomic
systems
Robert G. Littlejohn, Kevin A. Mitchell and Vincenzo Aquilanti

1265 Quantum mechanical study of photodissociation of oriented ClNO(S1)
Hua Guo and Tamar Seideman

1273 Semiclassical dissociation dynamics in coplanar atom-diatom collisions
Kazuhiro Sakimoto

1279 Calculation of resonance states of non-rotating HOCl using an accurate
ab initio potential
Sergei Skokov, Joel M. Bowman and Vladimir A. Mandelshtam

1283 Unimolecular phase space theory rates by inversion of angular
momentum-conserved partition function
Wendell Forst

1293 Energy-diffusion-limited unimolecular reactions in condensed phases
Yin Guo and Donald L. Thompson

1299 Oscillator phase and the reaction dynamics of HN3: A model for
correlated motion
Karin R. Wright and John S. Hutchinson

1311 Optimal spectral filtering in a finite subspace: a Lanczos-based
implementation
Sean C. Smith, Hua-Gen Yu, Claude Leforestier and Jean-Claude Rayez

1317 Chemical dynamics of the protonated water trimer analyzed by transition
path sampling
Philip L. Geissler, Christoph Dellago and David Chandler

1323 Transition-state structural refinement with GRACE and CHARMM: Flexible
QM/MM modelling for lactate dehydrogenase
Alexander J. Turner, Vicente Moliner and Ian H. Williams

1333 Partitioning dynamic and thermal factors in quantum rate calculations:
a coherent state approach
Joachim Ankerhold, Frank Grossmann and David J. Tannor

1343 Local propagating Gaussians: flexible vs. frozen widths
Sybil M. Anderson, Tae Jun Park and Daniel Neuhauser

1351 Eley-Rideal and hot-atom reactions between hydrogen atoms on metals:
quantum mechanical studies
Chakrapani Kalyanaraman, Didier Lemoine and Bret Jackson

1359 A classical study of rotational effects in dissociation of H2 on
Cu(100)
Drew A. McCormack and Geert-Jan Kroes

1375 Computational studies on surface reaction mechanisms: ethylene
hydrogenation on platinum catalysts
Dario Duca, Gianfranco La Manna and Maria Rosa Russo

1383 A quantum chemical investigation of imide adsorption at model Cu(110)
surfaces
Philip R. Davies and James M. Keel

1387 Regularity in chaotic reaction paths II: Ar6. Energy dependence and
visualization of the reaction bottleneck
Tamiki Komatsuzaki and R. Stephen Berry
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-- 
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 Professor J.N.L. Connor,     Phone(direct line): 0161-275-4693 (national)
 Department of Chemistry,                     :+44-161-275-4693 (international)
 University of Manchester,
 Manchester M13 9PL,            Phone(secretary): 0161-275-4686 or 4600
 England.                                    Fax: 0161-275-4734 or 4598  
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