Program

 

Sunday 10th August

 

16.00 – 19.00                      Registration and reception at the H. C. Ψrsted Institute (Universitetsparken 5) at Auditorium 1.

 

Concerning the banquet dinner on Tuesday 12th August one is able to purchase extra tickets for 300 DKR

 

 

 

 Monday 11th August

 

 

                                            Morning session: Non-adiabatic chemical dynamics

                                            Auditorium 1

                                            Chairman: S. Toxvaerd

                                           

 

08.00 – 08.40                      Registration

 

08.45 – 09.00                      Welcome

 

09.00 -  09.40                     M. Baer: ON THE QUANTIZATION OF THE ELECTRONIC NON-ADIABATIC COUPLING TERMS: THE H+H2 SYSTEM AS A CASE OF STUDY

 

09.40 – 10.20                      H. Nakamura: APPLICATIONS OF THE ZHU-NAKAMURA THEORY TO ELECTRONICALLY NONADIABATIC CHEMICAL DYNAMICS

 

10.20 – 10.50                      Coffee break

 

10.50 – 11.30                      R. Kosloff: DISSOCIATION OF OXYGEN OVER METALS: A NON ADIABATIC QUANTUM MODEL

 

11.30 – 12.10                      Y. Φhrn: DIRECT, NONADIABATIC, MOLECULAR COLLISION DYNAMICS

 

12.10 – 13.00                      Lunch

 

 

 

 

 

 

 

 

 

 

Afternoon Session A1: Reaction dynamics

Auditorium 1

Chairman M. Baer

 

13.00 – 13.40                      C. Leforestier: OZONE PHOTODISSOCIATION DYNAMICS: A PSEUDO-SPECTRAL SCHEME ADAPTED TO HYPERSPHERICAL COORDINATES

 

13.40 – 14.05                      G. Jolicard: CONSTRAINED ADIABATIC TRAJECTORY METHOD

 

14.05 – 14.30                      B. Naduvalath: INVESTIGATION OF CHEMICAL REACTIONS AT ULTRACOLD TEMPERATURES

 

14.30 – 14.55                      N. E. Henriksen: INSTANTANEOUS NON-VERTICAL ELECTRONIC TRANSITIONS WITH SHAPED FEMTOSECOND LASER PULSES: IS IT POSSIBLE?

 

14.55 – 15.25                      Coffee break

 

15.25 – 16.05                      R. D. Levine: LIGHT EMISSION FROM IMPACT-HEATED CLUSTERS: A THERMOMETER FOR ELECTRONIC DEGREES OF  FREEDOM

 

 

16.05 – 16.30                      J. Troe: FROM ADIABATIC CHANNELS TO TRANSITION STATES

 

16.30 – 16.55                      J. Linderberg: THE  REACTION SIMPLEX – A COMPUTATIONAL AND CONCEPTUAL TOOL

 

16.55 – 17.20                      S. Nordholm: THE NATURE AND RELEVANCE OF ERGODICITY IN QUANTUM DYNAMICS – VIBRATIONAL RELAXATION, CHEMICAL REACTION AND COVALENT BONDING

 

 

 

Afternoon Session A2: Reaction dynamics and surfaces

Auditorium 2

Chairman: J. Muckerman

 

13.00 – 13.40                      M. Cacciatore: CO FORMATION AND CO ADSORPTION ON PT(111): A NEW SEMICLASSICAL DYNAMICS STUDY

 

13.40 – 14.05                      L. Wang: TRANSITION METAL NANOPARTICLES: NOVEL STRUCTURES AND THEIR CATALYTIC BEHAVIORS

 

14.05 – 14.30                      F. Aguillon: ROLE OF THE SURFACE RELAXATION IN THE ELEY RIDEAL FORMATION OF H2 ON A GRAPHITE SURFACE

 

14.30 – 14.55                      Q. Ge: FISCHER-TROPSCH CHEMISTRY AT TRANSITION METAL SURFACES: A FIRST PRINCIPLE STUDY

 

14.55 – 15.25                      Coffee break

 

15.25 – 16.05                      M. A. Ratner: MOLECULAR TRANSPORT JUNCTIONS: SCATTERING FORMALISM, SPECTRAL DENSITIES, MOLECULAR CONTROL AND INCOHERENT GATING

 

16.05 – 16.30                      F. Y. Hansen: BROWNIAN FRICTION OF AN ATOM ADSORBED ON A CRYSTALLINE SUBSTRATE AND THE RATE CONSTANT OF A HETEROGENOUS CATALYTIC CHEMICAL REACTION

 

16.30 – 16.55                      C. Tully: MOLECULAR NITROGEN ON A RUTHENIUM SURFACE

 

16.55 – 17.20                      I. Paidarovα: LINE PROFILES AND IRREVERSIBILITY

 

Tuesday 12th August

 

Morning session: Reaction dynamics and electronic structure

Auditorium 1

Chairman: R. D. Levine

 

09.00 – 09.40                      J. Muckerman: MRCI AND DIRECT AB INITIO DYNAMICS CALCULATIONS OF THE O(1D) + CH4 AND OH + CH3 REACTIONS

 

09.40 – 10.20                      P. Rosmus: THE ASYMPTOTIC REGIONS OF THE POTENTIAL ENERGY SURFACES RELEVANT FOR THE O(3P) + O2(X3Σg-) = O3 AND O(3P) + OH(X2II) = O2(X3Σg-) + H(2S) REACTIONS

 

10.20 – 10.50                      Coffee break

 

10.50 – 11.30                      G. Diercksen: QUANTUM CHEMISTRY OF CONFINED SYSTEMS

 

11.30 – 12.10                      V. Aquilanti: MOLECULAR DYNAMICS SIMULATION OF CHAOTIC BEHAVIOUR AND PHASE TRANSITIONS: HYPERANGULAR MOMENTUM ANALYSIS

 

12.10 – 13.00                      Lunch

 

Afternoon Session B1: Systems in the condensed phase

Auditorium 1

Chairman; M. A. Ratner

 

 

13.00 – 13.40                      G. Nyman: CONDENSED PHASE QUANTUM CORRELATION FUNCTIONS FROM A FEYNMAN-KLEINERT VARIATIONAL LINEARISED PATH INTEGRAL METHOD

 

13.40 – 14.05                      G. Kδb: FROM QUANTUM/CLASSICAL DYNAMICS TO QUANTUM STATE DIFFUSION

 

14.05 – 14.30                      T. Lorenzen: WAVEPACKET PROPAGATION ON SEMI EMPIRICAL POTENTIAL ENERGY SURFACES IN THE SERINE PROTEASE CATALYSED CLEAVAGE OF AMIDES AND ESTERS 

 

14.30 – 14.55                      K. V. Mikkelsen: SOLVENT MODELS

 

14.55 – 15.25                      Coffee break

 

 

Afternoon Session B2: Semiclassical methods

Auditorium 1

Chairman: R. Kosloff

 

 

15.25 – 16.05                      C. Coletti: QUANTUM DRESSED CLASSICAL MECHANICS: OVERVIEW AND APPLICATIONS

 

16.05 – 16.30                      J. P. Dahl: SEMICALSSICAL MECHANICS AND THE RADIAL WKB PROBLEM

 

16.30 – 16.55                      N. Markovic: MIXED QUANTUM-CLASSICAL SCATTERING DYNAMICS OF CF3BR

 

16.55 – 17.20                      M. Rutigliano: METHANE DISSOCIATION ON ZEOLITE SILICALITE: A THEORETICAL STUDY USING QUANTUM DRESSED CLASSICAL MECHANICS

 

 

 

 

Afternoon Session C1: Atmospheric chemical Reactions

Auditorium 2

Chairman: W. Miller

 

13.00 – 13.40                      D. L. Huestis: COLLISIONAL PROCESSES IN PLANETARY ATMOSPHERES

 

13.40 – 14.05                      A. Gross: A MODEL STUDY OF THE ADDITION COMPLEX OF DMS AND HO AND ITS REACTIONS WITH O2, INCLUDING APPLICATIONS TO ATMOSPHERIC CHEMISTRY MODELING

 

14.05 – 14.30                      A. J. C. Varandas: ON THE RO-VIBRATIONAL SPECTROSCOPY OF H3+(3A’) ION AND KINETICS OF HOχ OZONE CYCLE

 

14.30 – 14.55                      M. S. Johnson: ISOTOPE EFFECTS IN ATMOSPHERIC CHEMISTRY

 

14.55 – 14.25                      Coffee break

 

 

Afternoon Session C2: Relaxation and collisions

Auditorium 2

Chairman: V. Aquilanti

 

15.25 – 16.05                      M. Capitelli: ON THE COUPLING OF VIBRATIONAL RELAXATION WITH THE DISSOCIATION-RECOMBINATION KINETICS: FROM DYNAMICS TO AEROSPACE APPLICATIONS

 

16.05 – 16.30                      J. N. L. Connor: NEARSIDE-FARSIDE THEORY OF ANGULAR SCATTERING FOR MOLECULAR COLLISIONS AND CHEMICAL REACTIONS

 

16.30 – 16.55                      J. Avery: GENERALIZED STURMIAN SOLUTIONS FOR MANY-ELECTRON SCHRΦDINGER EQUATIONS

 

16.55 – 17.20                      M. B. Syvryuk: POST-ADIABATIC ANALYSIS OF ELEMENTARY PROCESSES

 

19.00 - :                               Banquet dinner

 

 

 

 

 

 

 

Wednesday 13th August

 

 

 

Morning session: Reaction Dynamics

Auditorium 1

Chairman: Y. Φhrn

 

09.00 – 09.40                      M. Child: ASPECTS OF QUANTUM MECHANICALLY COUPLED COHERENT STATES

 

09.40 – 10.20                      D. Kouri: SCATTERING AND BOUND STATES: A LORENTZIAN FUNCTION BASED SPECTRAL FILTER APPROACH

 

 

10.20 – 10.50                      Coffee break

 

10.50 – 11.30                      D. Clary: QUANTUM SCATTERING CALCULATIONS ON PROCESSES OF INTEREST TO GERT BILLING

 

11.30 – 12.10                      W. Miller: QUANTUM INSTANTON APPROXIMATION FOR THERMAL RATE CONSTANTS OF CHEMICAL REACTIONS

 

12.10 – 12.30                      Closing remarks (M. Baer)

 

12.30 - :                               Lunch