Dear All,
Please find attached the contents list for issue 6 of PCCP. This
is the Special Issue on Chemical Reaction Theory. It contains 53 articles.
You will shortly be able to download a copy of any paper from
the Special Issue at 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.Sayós, J. Hernando, J. Hijazo and Miguel González
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. Lüder, 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, Löwdin partition, and hybrid QC/MM methods for large
molecular systems
A. L. Tchougréeff
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 António 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 Giménez and José María Lucas
1099 A theoretical study of the prereaction process of the H···HF 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 Jesús 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
Fermín Huarte-Larrañaga, Xavier Giménez, 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
Fermín Huarte-Larrañaga, Xavier Giménez, Margarita Albertí, Antonio Aguilar,
Antonio Laganà and José M. Alvariño
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. Bañares, J. F. Castillo, M. Menéndez 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 Jesús 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. Hernández, José Campos-Martínez, 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. González, O. Mó, J. Giraud-Girard and O. Kühn
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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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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