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ANNUAL REVIEW INSTITUTE FOR MOLECULAR SCIENCE 2000 Published by Institute for Molecular Science Okazaki National Research Institutes Myodaiji, Okazaki 444-8585, Japan Phone: +81-564-55-7418 (Secretary Room) Facsimile: +81-564-54-2254 (Secretary Room) URL: http://www.ims.ac.jp/ Editorial Committee 2000 Chairperson SUZUKI, Toshiyasu Vice-Chairperson TAIRA, Takunori SUZUKI, Yoko MIZUTANI, Yasuhisa INOKUCHI, Yoshiya OGATA, Hironori OGO, Seiji TAKEUCHI, Satoshi MIZUKAWA, Tetsunori TAKAHASHI, Kazutoshi TAKAMI, Toshiya YAMAMOTO, Hisayo SATO, Atzko Annual Review 2000 iii IMS 2000 It is only two months before we celebrate forthcoming 21st century. During the past 20th century, molecular science has made conspicuous development and as a result, many important facts in the neighboring research fields such as biology and environmental science have been unveiled at the molecular level. This year, IMS determined three basic research items as main fundamental objects of research. They are, (1) design and synthesis of novel materials, (2) basis of photo-physics and photo-chemistry, and (3) reaction dynamics, respectively. Bio- molecular science which is one of the important targets of IMS belongs to the category of science composed of above three basic items. In this annual review, a reader may find the new aspects of molecular science conducted at IMS in the fiscal year 2,000 which extends from basic reaction dynamics in gas phase to complex biological problems such as protein folding. November, 2000 KAYA, Koji Director General iv IMS 2000 Annual Review 2000 v CONTENTS IMS 2000 ------------------------------------------------------------------------------------iii CONTENTS ---------------------------------------------------------------------------------v ORGANIZATION AND STAFF --------------------------------------------------------1 COUNCIL ---------------------------------------------------------------------------------13 BUILDINGS AND CAMPUS ----------------------------------------------------------15 RESEARCH ACTIVITIES I -----------------------------------------------------------17 Department of Theoretical Studies I-A Development of New Numerical Techniques in the Study of Molecular Structure I-A-1 Spectral Density Calculation by Using the Chebyshev Expansion --------------------------------17 I-A-2 Calculation of the ZEKE Spectrum of CO -----------------------------------------------------------17 I-A-3 Nonadiabatic Relaxation Through a Conical Intersection ------------------------------------------17 I-B Electron-Hydrogen Bond in Water Clusters and Their Complexes with Atomic Ions I-B-1 Theoretical Studies of the Water-Cluster Anions Containing the OH{e}HO Structure: Energies and Harmonic Frequencies -----------------------------------------------------------------------18 I-B-2 Electron-Hydrogen Bonds and OH Harmonic Frequency Shifts in Water Cluster Complexes with a Group 1 Metal Atom, M(H2O)n (M = Li and Na) ------------18 I-B-3 Theoretical Study of Photoabsorption Cross Sections of Water Cluster Anions -----------------18 I-B-4 Theoretical Study of Photoabsorption Spectra of M(H2O)n (M = Li and Na) --------------------19 I-C Computational Chemistry of Atomic and Molecular Processes in Atmospheric Environment I-C-1 Accurate Potential Energy and Transition Dipole Moment Curves for Several Electronic States of CO+ ----------------------------------------------------------------------19 I-C-2 Ab initio MO Study of the A, D and Third 2Π States of CO+ --------------------------------------20 I-C-3 Theoretical Studies of Einstein’s A and B Coefficients of Rovibrational Transitions for Carbon Monoxide: Simulation of Temperature Distribution of CO in the Solar Atmosphere -----20 I-C-4 Theoretical Study on the Hydrogen Abstraction from Saturated Hydrocarbons by OH Radical ------------------------------------------------------------------------------------------------20 I-C-5 Theoretical Study on the Reaction Mechanism for Oxidation of Isoprene -----------------------20 I-D Prediction of Protein Tertiary Structures from the First Principles I-D-1 Helix-Coil Transitions of Amino-Acid Homo-Oligomers in Aqueous Solution Studied by Multicanonical Simulations -----------------------------------------------------------------------------21 I-D-2 Multidimensional Replica-Exchange Method for Free Energy Calculations --------------------21 I-D-3 Replica-Exchange Multicanonical Algorithm and Multicanonical Replica-Exchange Method for Simulating Systems with Rough Energy Landscape --------------------------------------21 I-D-4 Multicanonical Algorithm Combined with the RISM Theory for Simulating Peptides in Aqueous Solution -----------------------------------------------------------------------------------------21 I-D-5 A pH-dependent Variation in α-Helix Structure of the S-peptide of Ribonuclease A Studied by Monte Carlo Simulated Annealing ------------------------------------21 I-E Development of Simulation Algorithms for Complex Systems I-E-1 Replica-Exchange Monte Carlo Methods for the Isobaric-Isothermal Ensemble ----------------22 I-E-2 Ab Initio Replica-Exchange Monte Carlo Method for Cluster Studies ---------------------------22 I-F Theory of Nonadiabatic Transition I-F-1 Non-Adiabatic Transitions in a Two-State Exponential Potential Model -------------------------23 I-F-2 Complete Solutions of the Landau-Zener-Stueckelberg Curve Crossing Problems, and Their Generalizations and Applications --------------------------------------------------------------23 I-F-3 Complete Reflection in Two-State Crossing and Noncrossing Potential Systems ---------------23 I-F-4 Nonadiabatic Transitions due to Curve Crossings: Complete Solutions of the Landau-Zener-Stueckelberg Problems and Their Applications --------23 I-F-5 New Type of Nonadiabatic Dynamics: Transitions between Asymptotically Degenerate States ---------------------------------------------------------------24 I-G Theoretical Studies of Chemical Reaction Dynamics I-G-1 Electronically Adiabatic Chemical Reactions Analyzed by the Semiclassical Theory of Nonadiabatic Transition -------------------------------------------------------------------------------------24 I-G-2 Quantum Reaction Dynamics of O(3P) + HCl on a New Ab Initio Potential Energy Surface -24 I-G-3 Quantum-Classical Correspondence in the O(3P) + HCl and Cl(2P) + OH Reactions for Total Angular Momentum J = 0 -----------------------------------------------------------------------24 vi Contents I-G-4 New Implementation of the Trajectory Surface Hopping Method with Use of the Zhu-Nakamura Theory -------------------------------------------------------------------25 I-G-5 Diabatic Slow Variable Discretization Approach in Time-Independent Reactive Scattering Calculations -------------------------------------------------25 + I-G-6 Quantum Dynamics in the DH2 Reaction System --------------------------------------------------25 I-H New Way of Controlling Molelular Processes I-H-1 Laser Control of Molecular Photodissociation with Use of the Complete Reflection Phenomenon ------------------------------------------------------25 I-H-2 New Way of Controlling Molecular Processes by Lasers ------------------------------------------26 I-I New Methods to Treat Scattering Problems I-I-1 Analytical Treatment of Singular Equations in Dissociative Recombination ---------------------26 I-I-2 Stable and Efficient Evaluation of Green’s Function in Scattering Problem ----------------------26 I-J Theoretical Study of Multi-Dimensional Tunneling I-J-1 Theoretical Study of Multidimensional Proton Tunneling in the Excited State of Tropolone --26 I-K Theoretical Studies of Ultrafast Nonlinear Optical Spectroscopy of Molecules in Condensed Phases I-K-1 Two-Dimensional Line Shape Analysis of Photon Echo Signal ----------------------------------28 I-K-2 Cage Dynamics in the Third-Order Off-Resonant Response of Liquid Molecules: A Theoretical Realization ----------------------------------------------------------------------------------28 I-K-3 Two-Dimensional Spectroscopy for Harmonic Vibrational Modes with Nonlinear System-Bath Interactions: Gaussian-Markovian Case -------------------------------28 I-K-4 Two-Dimensional Spectroscopy and the Harmonically Coupled Anharmonic Oscillators ----28 I-K-5 Two-Dimensional Raman and Infrared Signals Measured from Different Phase-Matching Conditions --------------------------------------------------------------28 I-L Quantum dynamics in the condensed phases I-L-1 Path-Integral Approach to Rotational Relaxation Processes of a Molecule in Solvation -------29 I-L-2 Proton Tunneling in a Dissipative Environment: Raman Response and Reaction Rate --------29 I-M Soft Matter Physics in Biomimetic Systems I-M-1 On the Toughness of Biocomposites -----------------------------------------------------------------29 I-M-2 Why is Nacre Strong?: Elastic Theory and Fracture Mechanics for Biocomposites with Stratified Structures ------------------------------------------------------------------------------------29 I-M-3 Mechanoelectric Effects in Ionic Gels ----------------------------------------------------------------30 I-N Liquid-Liquid Phase Transition of Water and Its Potential Surface I-N-1 The Melting Temperature of Proton-Disordered Hexagonal Ice: A Computer Simulation of TIP4P Model of Water ------------------------------------------------------31 I-N-2 Hydrogen Bonds between Water Molecules: Thermal Expansivity of Ice and Water ----------31 I-N-3 Potential Energy Surfaces of Supercooled Water: Intrabasin and Interbasin Structures Explored
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