<p><p>This book introduces readers to MesoBioNano (MBN) Explorer β a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface β the MBN Studio β which enables the set-up
Structure and Dynamics of Weakly Bound Molecular Complexes
β Scribed by John S. Muenter (auth.), Alfons Weber (eds.)
- Publisher
- Springer Netherlands
- Year
- 1987
- Tongue
- English
- Leaves
- 622
- Series
- NATO ASI Series 212
- Edition
- 1
- Category
- Library
No coin nor oath required. For personal study only.
β¦ Synopsis
The study of weakly bound molecular complexes has in recent years brought this field of investigation to the forefront of physical and chemical research. The scope of the subject is wide and different terminology and nomenclature is current among the various subspecialties. Thus, the term "metal cluster" often connotes to the organic chemist a metal-organic compound, while the physicist will more likely think of groups of metal atoms held together by weak interatomic forces. Aggregates, clusters, complexes, van der Waals molecules, hydrogen-bonded molecules, etc. are terms currently in use, sometimes interchangeably while other times with well defined and mutually exclusive meanings. The subjects of this volume are the free, isolated vim der Waals and hydrogen-bonded molecules. Owing to the present state of experimental knowledge these are mostly dimers, i. e. , entities formed by two strongly bound molecules, an atom and a molecule, or two atoms held together by the weak hydrogen-bonding, or the still weaker van der Waals forces. Weakly bound complexes formed of more than two strongly bound sub-units, i. e. , trimers, tetramers, etc. , are now coming within reachof experimental observation and several papers in this book deal with them. The study of van der Waals and hydrogen-bonded interactions has been pursued for several decades. Most of these ,investigations have, however, dealt with systems in the condensed phase in which bulk effects are commingled with and therefore mask the weak binary interactions.
β¦ Table of Contents
Front Matter....Pages i-xviii
Front Matter....Pages 1-1
Rotational Spectroscopy of Weakly Bound Complexes: Capabilities and Limitations....Pages 3-21
Pulsed-Nozzle, Fourier-Transform Microwave Spectroscopy of Hydrogen-Bonded Dimers....Pages 23-42
Structure Determination of Weakly Bound Complexes....Pages 43-56
Microwave Spectra and Weak Intramolecular Hydrogen Bonding in 3-Butene-1-Thiol and N-Methylallylamine....Pages 57-68
High Resolution Infrared Spectroscopy of Van Der Waals Molecules....Pages 69-84
Vibration-Rotation Spectroscopy of ArHCI by Far-Infrared Laser and Microwave/Far-Infrared Laser Double Resonance Spectroscopy....Pages 85-92
Vibrational Anomalies and Dynamic Coupling in Hydrogen-Bonded Van Der Waals Molecules....Pages 93-105
Slit Jet IR Absorption Spectroscopy of Molecular Complexes....Pages 107-130
Sub-Doppler Resolution Infrared Spectroscopy of Binary Molecular Complexes....Pages 131-140
The Infrared Spectrum of H 2 -Ar: New Observations in the v= 1-0 and 2-0 Bands of H 2 ....Pages 141-147
Dynamical Properties of Simple Hydrogen-Bonded Clusters....Pages 149-169
Infrared Spectroscopy of Hydrogen-Bonded and Van Der Waals Complexes....Pages 171-180
AB Initio Calculations of Vibrational Frequencies and Infrared Intensities for the Hydrogen-Bonded Complex HCN---HF....Pages 181-190
The Role of Tunneling Models in Analyzing High-Resolution Spectra of Weakly Bound Molecular Complex....Pages 191-199
Bibliography of Rotational Spectra of Weakly Bound Complexes....Pages 201-212
Structure and Dynamics of Mercury Van Der Waals Complexes....Pages 213-229
The Structure of Van Der Waals Molecules of S-Tetrazine....Pages 231-250
Spectra of Mixed Dimers....Pages 251-261
Solvent Shifts, Spectroscopy and Structure in Van Der Waals Complexes of Perylene....Pages 263-278
Spectroscopy in the Visible and Near Ultraviolet Region of Some Organic Molecules and their Van Der Waals Complexes....Pages 279-290
Front Matter....Pages 1-1
Supersonic Jet Spectroscopy of Complexes of Carbazole and N-ethyl Carbazole with Alkyl Cyanides....Pages 291-302
Photoionization of Hydrogen-Bonded Molecular Aggregates....Pages 303-317
The Unavoidable Importance of Electrostatic Effects in the Structures of Weakly Bonded Complexes....Pages 319-335
Intermolecular Potentials, Internal Motions and the Spectra of Van Der Waals Molecules....Pages 337-355
Non-Bonding Atom-Diatom Potentials via A Double Many-Body Expansion Method....Pages 357-371
The Determination of Intermolecular Forces by Data-Inversion Methods....Pages 373-387
Transport Properties of Van Der Waals Molecules Computed from Accurate Interactions....Pages 389-404
Determination of Anisotropic Interaction Potentials from Rotational State Resolved Scattering Data....Pages 405-421
Van Der Waals Interactions from Glory and Diffraction Scattering....Pages 423-439
High Resolution Crossed Molecular Beam Studies of Van Der Waals Forces....Pages 441-454
Where are We in Weak Intermolecular Interactions?....Pages 455-463
Front Matter....Pages 465-465
Interpretation of Linewidths in the Infrared Photodissociation Spectra of Van Der Waals Molecules....Pages 467-475
Infrared Photodissociation of Van Der Waals Complexes Selectively Prepared by Molecular Beam Scattering....Pages 477-487
IR Dissociation of Weakly Bound Van Der Waals Complexes: (SF 6 ) n , (SiF 4 ) n , (SiH 4 ) n , (C 2 H 4 ) n , (n=2,3) in the 9β11 ΞΌm Range....Pages 489-494
Infrared (9β11 ΞΌm) Dissociation of the Hydrogen Bonded Clusters (NH 3 ) (n β§ 2) Detected by Bolometric Technique....Pages 495-500
Highly Excited Systems....Pages 501-512
Vibrational Predissociation Dynamics of the Nitric Oxide Dimer....Pages 513-524
Complex Forming Reactions in Noble Gas Clusters....Pages 525-532
Structure and Dynamics of the Rare Gas-Halogen Van Der Waals Molecules: Product State Distributions for Vibrational Predissociation of NeBr 2 ....Pages 533-551
Dynamics of Energy Transfer in Van Der Waals Molecules of s-Tetrazine and Argon....Pages 553-562
Front Matter....Pages 465-465
Theory of Van Der Waals Photofragmentation Dynamics....Pages 563-571
Dissociation Dynamics if the He-I 2 -Ne Van Der Waals Complex....Pages 573-582
Dynamics of the ARβ¦H 2 Van Der Waals Complex: A Diabatic Distorted Wave Approach Including Discrete-Discrete Couplings....Pages 583-591
Vibrational Predissociation Dynamics of Weakly Bonded Dimers: A Summary....Pages 593-597
Back Matter....Pages 599-633
β¦ Subjects
Physical Chemistry
π SIMILAR VOLUMES
<p>This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended
Introduction to computer simulations of molecules and condensed matter -- Quantum chemistry methods and density-functional theory -- Pseudopotentials, full potential, and basis sets -- Many-body Green function theory and the GTV approximation -- Molecular dynamics -- Extension of molecular dynamic