## Modern Methods for Multidimensional Dynamics Computations in ChemistryThis volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other “novices” who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field. |

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### Contents

Nonadiabatic Dynamics | 34 |

Methods for GasSurface Scattering | 73 |

Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena | 101 |

Direct Dynamics Simulations of Reactive Systems | 143 |

Mapping Multidimensional Intramolecular Dynamics Using | 190 |

Quantum Molecular Dynamics Simulations of Processes in Large | 238 |

Theoretical Investigations of Chemical and Physical Processes | 266 |

Macromolecular Dynamics | 355 |

Molecular Dynamics Simulations of Carbohydrate Solvation | 384 |

Computational Simulation and Modeling of MolecularBased Materials | 401 |

Molecular Simulation of Detonation | 472 |

A Tutorial | 529 |

Monte Carlo Methods for Rate Processes | 580 |

Variational | 618 |

A Multidimensional Semiclassical Approach for Treating Tunneling | 713 |

### Other editions - View all

Modern Methods for Multidimensional Dynamics Computations in Chemistry Donald L Thompson Limited preview - 1998 |

### Common terms and phrases

accurate data accurate rate coefficient Accurate TST ICVT adiabatic agreement algorithm approach approximation atoms average bond calculations Chem coefficient data cm computed configuration coordinates correlation coupling D. G. Truhlar degrees of freedom density density matrix derivatives described detonation diffusion dissociation distribution energy transfer equations of motion experimental frequency Hamiltonian Hartree-Fock ICVT ICVT ICVT ICVT ICVT T(K ICVT results ICVT ZCT SCT ICVT/LAT results ICVT/MT initial integration interactions interface isomerization kinetic energy L. M. Raff LAPE LAT TST ICVT lattice Lett liquid LSTH matrix MD simulations methods modes molecular dynamics momenta Monte Carlo Monte Carlo methods MUPE obtained one-dimensional parameters particle phase space phonon Phys potential energy surface quantum mechanical rate coefficient data rate constants reactant reaction region rotational RRKM sampling semiclassical sudden approximation TDSCF temperatures theory thermal TST ICVT ZCT TST results tunneling unimolecular velocity vibrational VTST wavefunction ZCT SCT LCT

### References to this book

Essentials of Computational Chemistry: Theories and Models Christopher J. Cramer No preview available - 2005 |