Vibration-rotational spectroscopy and molecular dynamics : advances in quantum chemical and spectroscopical studies of molecular structures and dynamics / editor, Dusan Papousek.

Format:

Book

Contributor:

Papoušek, D. (Dušan), 1930-

Series:

Advanced Series in Physical Chemistry

Advanced series in physical chemistry ; v. 9

Language:

English

Subjects (All):

Molecular dynamics.

Vibrational spectra.

Physical Description:

1 online resource (576 p.)

Place of Publication:

Singapore ; River Edge, N.J. : World Scientific, c1997.

Language Note:

English

Summary:

The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibratio

Contents:

Introduction; Foreword; Preface; Contents; Chapter 1. High-Resolution Spectroscopy of Transient Molecules and its Applications to Molecular Dynamics; 1. Introduction; 2. Experimental Techniques; 2.1. Production of Transient Species in a Supersonic Jet; 2.2. Fourier-Transform Microwave Spectroscopy; 2.3. Kinetic Spectroscopy; 3. Spectroscopy of Transient Molecules; 3.1. Vibration-Rotation Spectroscopy of Transient Molecules; 3.2. Rotational Spectroscopy of Transient Molecules; 4. Diagnosis of Chemical Processes; 4.1. O(1D2)+CH4 Reaction; 4.2. Silane Discharge Plasma; 5. Concluding Remarks

ReferencesChapter 2. Vibration-Rotation Spectra of Reactive Molecules: Interplay of Ab Initio Calculations and High-Resolution Experimental Studies; 1. Introduction; 2. Theoretical Methods; 2.1. Nuclear Motion; 2.2. Electronic Structure; 3. Experimental Methods; 3.1. Chemical Aspects; 3.2. Measurement of Spectra; 3.3. Assignment and Analysis of Spectra; 4. Case Studies; 4.1. Difluoroethyne FCCF; 4.2. Fluorochloroethyne FCCCl; 4.3. Monohalogenophosphines PH2X (X = F Cl Br I); 5. Concluding Remarks; Acknowledgments; References

Chapter 3. Rotational Spectra of Symmetric Top Molecules: Correlation-Free Reduced Forms of Hamiltonians Advances in Measuring Techniques and Determination of Molecular Parameters From Experimental Data1. Introduction; 2. Correlation-Free Reduced Forms of Hamiltonians; 2.1. Problems Encountered in Fitting Molecular Parameters; 2.2. Reductions of Rotational Hamiltonians for Isolated Nondegenerate Vibrational States; 2.3. Reductions of Vibration-Rotational Hamiltonians; 2.4. Conclusions; 3. Advances in Measuring Techniques: Sub-Millimeter-Wave Spectroscopy; 3.1. Introduction; 3.2. Detectors

3.3. Sources3.4. Sub-Doppler Sub-Millimeter-Wave Spectroscopy; 4. Microwave Fourier Transform Spectroscopy; 4.1. Introduction; 4.2. One-Dimensional MWFT Spectroscopy; 4.3. Two-Dimensional (RF) MWFT Spectroscopy; 5. Determination of Molecular Parameters; 5.1. Introduction; 5.2. Ground State Spectra; 5.3. Degenerate Excited Vibrational States; 6. Conclusions; Acknowledgments; References; Chapter 4. Hot Bands in Infrared Spectra of Symmetric Top and Some Other Molecules. A Useful Tool to Reach Hidden Information; 1. Introduction; 2. Intensities of Hot Bands; 2.1. Formulas; 2.2. Discussion

2.3. Intensity and Visibility of Hot Bands3. Applications of Hot Bands to Vibrational Problems; 4. Vibrational Characteristics of Hot Bands; 4.1. Symmetry of Vibrational Levels; 4.2. Vibrational Frequencies; 4.3. Selection Rules; 5. Rovibrational Characteristics of Hot Bands; 5.1. Symmetry of Rovibrational Levels; 5.2. Rovibrational Structure of Hot Bands; 5.3. Intensities and Nuclear Spin Statistics; 5.4. Frequency Expressions and Appearance of Hot Bands in C3v Molecules; 5.5. A+A- Splittings in Hot Bands of C3v Molecules; 5.6. Hot Bands of D2d Molecules; 5.7. Hot Bands of D3h Molecules

6. Determination of Ao(Co) with the Help of Hot Bands

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789814261500

9814261505