Computational Molecular Spectroscopy

This book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra. * Offers a comprehensive treatment of modern computation techniques. * Provides a collection of material from different areas of theoretical chemistry and physics. * Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.

Per Jensen and Philip R. Bunker are the authors of Computational Molecular Spectroscopy, published by Wiley.

List of Contributors

vii

Foreword

xiii

Preface

xv

Part 1 Introduction

1

(12)

The Born-Oppenheimer approximation

3

(10)

Philip R. Bunker

Per Jensen

Part 2 Electronic States

13

(240)

Ab initio determination of accurate ground electronic state potential energy hypersurfaces for small molecules

15

(54)

Attila G. Csaszar

Wesley D. Allen

Yukio Yamaguchi

Henry F. Schaefer III

Symmetry adapted perturbation theory applied to the computation of intermolecular forces

69

(40)

Robert Moszynski

Paul E. S. Wormer

Ad van der Avoird

The structure and electronic states of transition metal molecules and cluster compounds by means of DFT calculations and ZEKE spectroscopy

109

(26)

Attila Berces

Marek Z. Zgierski

Dong-Sheng Yang

Ab initio calculations of excited state potential functions

135

(34)

Robert J. Buenker

Gerhard Hirsch

Yan Li

Jian-ping Gu

Aleksey B. Alekseyev

Heinz-Peter Liebermann

Mineo Kimura

Relativistic effects in the calculation of electronic energies

169

(52)

Bernd Artur Hess

Christel Maria Marian

The ab initio calculation of molecular properties other than the potential energy surface

221

(32)

Stephan P. A. Sauer

Martin J. Packer

Part 3 Rotation-Vibration States

253

(204)

Perturbation theory, effective Hamiltonians and force constants

255

(50)

Kamil Sarka

Jean Demaison

Variational calculations of rotation-vibration spectra

305

(20)

Jonathan Tennyson

Highly excited states and local modes

325

(40)

Lauri Halonen

The vibrational self-consistent field approach and extensions: Method and applications to spectroscopy of large molecules and clusters

365

(26)

R. Benny Gerber

Joon O. Jung

The calculation of rotation-vibration energies for molecules with large amplitude vibrations

391

(40)

Jan Makarewicz

Rearrangements and tunneling splittings of small water clusters

431

(26)

David J. Wales

Part 4 Rovibronic States and the Breakdown of the Born-Oppenheimer Approximation

457

(96)

Vibronic energies and the breakdown of the Born-Oppenheimer approximation in diatomic molecules: Adiabatic and diabatic representations

459

(26)

David R. Yarkony

The Renner effect

485

(32)

Per Jensen

Gerald Osmann

Philip R. Bunker

The Renner-Teller effect: The effective Hamiltonian approach

517

(22)

John M. Brown

Spin-orbit coupling and the Jahn-Teller effect: Vibronic and spin-vibronic angular momenta

539

(14)

Timothy A. Barckholtz

Terry A. Miller

Part 5 Dynamics

553

(104)

Semiclassical resonance approximations and wavepacket techniques

555

(34)

Mark S. Child

Forming superposition states

589

(36)

Tamar Seideman

Ab initio molecular dynamics

625

(32)

John S. Tse

Roger Rousseau

Index

657

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Computational Molecular Spectroscopy

Summary

Author Biography

Table of Contents

Supplemental Materials

FREE SHIPPING

Rent More, Save More! Use code: BBRENTAL

5% off 1 book, 7% off 2 books, 10% off 3+ books

Computational Molecular Spectroscopy

Summary

Author Biography

Table of Contents

Supplemental Materials

Digital License