Advances in Quantum Chemistry

by John R. Sabin, Erkki J. Brändas

Overview

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

Product Details

ISBN-13:	9780120348510
Publisher:	Elsevier Science
Publication date:	12/11/2006
Series:	Advances in Quantum Chemistry , #51
Pages:	332
Product dimensions:	6.50(w) x 9.45(h) x (d)

About the Author

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Table of Contents

	Contributors	xiii
	Jens Oddershede - Adventurer in Quantum Chemistry	xvii
	List of Publications	xxi
	Bonding in the Perchlorate Anion and Radical	1
1	Introduction	1
2	Molecular orbitals	2
3	Finite displacements	4
4	A winning alternative	6
5	Final remarks	7
	Acknowledgements	7
	References	7
	Cauchy Moments of Ne, Ar, and Kr Atoms Calculated Using the Approximate Coupled Cluster Triples Model CC3	9
1	Introduction	9
2	Theory	11
3	Computational details	16
4	Results	16
5	Conclusion	20
	Acknowledgements	21
	References	21
	Density of States and Transission in Molecular Transport Junctions	23
1	Introduction	23
2	Formalism and model	24
3	Transmission in STM experiments	26
4	Transmission through a molecular junction	28
5	Conclusions	33
	Acknowledgements	33
	References	34
	GW Method for Extended, Periodic Systems with a Mixed Slater-Orbital/Plane-Wave Basis and Fourier Transform Techniques	35
1	Reminiscences as prologue	35
2	Motivation	36
3	The GW method	38
4	Implementation	42
5	Discussion	44
6	Epilogue	44
	References	45
	Orientational Effects in Energy Deposition by Protons in Water	47
1	Dedication	47
2	Introduction	48
3	Methodology	49
4	Computational details	52
5	Results and discussion	53
6	Final remarks	56
	Acknowledgements	56
	References	56
	Low-Lying Excited States of the Hydrogen Molecule in Cylindrical Harmonic Confinement	59
1	Introduction	59
2	Method of computation	61
3	Results and discussion	63
4	Final remarks and conclusions	87
	Acknowledgements	87
	References	87
	Interplay of Classical and Quantum Mechanics in the Theory of Charged-Particle Stopping	91
1	Introduction	92
2	General considerations	95
3	Shell correction	97
4	Barkas-Andersen effect	100
5	Dressed ions	102
6	Relativity	105
7	Discussion	105
	Acknowledgements	108
	References	108
	Elliptic Functions of the Worst Kind: Non-linear Quantisation of the Classical Spherical Pendulum	111
1	Introduction	112
2	Newton's equations for the pendulum in Cartesian coordinates	115
3	First integral and solution for the vertical coordinate	117
4	Equations for the horizontal coordinates	119
5	Approximate equation of motion	119
6	Approximate frequency dependence of the spherical pendulum on the kinetic energy	121
7	Approximate horizontal motion	122
	Acknowledgements	124
	References	124
	Theoretical NMR [superscript n]J([superscript 13]C,[superscript 13]C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes	127
1	Introduction	127
2	Computational details	129
3	Results and discussion	130
4	Conclusions	136
	Acknowledgements	137
	References	137
	The Dipole Polarizability of F[superscript -] in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study	141
1	Introduction	141
2	Methods	142
3	Results	144
4	Concluding remarks	148
	Acknowledgements	148
	References	148
	In Search for the Negative Polarizability States - the EF[superscript 1 Sigma superscript + subscript g] State of Hydrogen Molecule	151
1	Introduction	151
2	Method of calculation	152
3	Results and discussion	154
4	Conclusions	157
	Acknowledgements	158
	References	158
	On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants: Vicinal Fluorine-Fluorine Couplings	161
1	Introduction	162
2	Theory	163
3	Computational details and nomenclature	164
4	Results	168
5	Conclusions	179
	Acknowledgements	181
	References	181
	Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A Comparison of Different Linear Response Methods	185
1	Introduction	186
2	Theory	188
3	Results and discussion	191
4	Conclusions	204
	Acknowledgements	206
	References	206
	Rotation-Vibration Motion of Pyramidal XY[subscript 3] Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH[subscript 3]	209
1	Introduction	210
2	Theoretical intensities and selection rules	211
3	The dipole moment functions	220
4	Applications	229
5	Conclusions	236
	Acknowledgements	236
	References	236
	Dissociative Low-Energy Electron Attachment to the C-S Bond of H[subscript 3] CSCH[subscript 3] Influenced by Coulomb Stabilization	239
1	Introduction	239
2	Methods	242
3	Results	245
4	Summary	249
	Acknowledgements	250
	References	251
	Dunham's Formalism Applied in Reduction of Spectral Data of Diatomic Molecules and the Development of Computational Spectrometry	253
1	Introduction	253
2	Basis of analysis to the extent of Dunham's theory	255
3	Basis of analysis beyond Dunham's theory, by van Vleck and others	262
4	Basis of application of Dunham's and van Vleck's theory to analysis of diatomic spectra	269
5	Applications of Dunham's formalism to spectral analysis	274
6	Gallium hydride, GaH	279
7	Dihydrogen, H[subscript 2]	288
8	Lithium hydride, LiH	291
9	Carbon oxide, CO	297
10	Discussion	304
11	Conclusion	312
	Acknowledgements	313
	References	314
	Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Factors, Electric Dipolar Moment and Adiabatic Corrections to the Potential Energy for Analysis of Spectra of HeH[superscript +]	319
1	Introduction	320
2	Theory	321
3	Computational details	325
4	Results and discussion	328
5	Final remarks and conclusions	333
	Acknowledgements	333
	References	333
	From the Orbital Implementation of the Kinetic Theory to the Polarization Propagator Method in the Study of Energy Deposition Problems	335
1	Foreword	336
2	Introduction	336
3	The orbital implementation of the kinetic theory of stopping and its consequences	336
4	Exploring the orbital decomposition of the kinetic theory with statistical atomic models	345
5	The Bethe sum rule in the RPA	361
6	Sum rules with an external electromagnetic field	362
7	Polarization propagator method	363
8	Conclusions	364
	References	365
	Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors	369
1	Introduction	369
2	Theory	371
3	Computational details	376
4	Results and discussion	376
5	Final remarks and conclusions	379
	Appendix A	380
	References	380
	Spin-Interactions and the Non-relativistic Limit of Electrodynamics	383
1	Introduction	384
2	Theory	385
3	Final remarks and conclusions	402
	Acknowledgements	403
	References	403
	Highly Compact Wavefunctions for Two-Electron Systems	407
1	Introduction	407
2	Problem formulation	409
3	Compact wavefunctions	411
	Acknowledgements	419
	References	419
	Excitation Energies for Transition Metal Atoms - A Comparison between Coupled Cluster Methods and Second-Order Perturbation Theory	421
1	Introduction	421
2	Methods	423
3	Results	424
4	Conclusions	432
	Acknowledgements	433
	References	433
	A Reinvestigation of Ramsey's Theory of NMR Coupling	435
1	Introduction	435
2	Dirac's one-fermion theory	436
3	The NMR chemical shifts and indirect nuclear spin-spin coupling operators	459
4	Conclusion	465
	Acknowledgements	466
	References	466
	The Rotational g Tensor of HF, H[subscript 2]O, NH[subscript 3], and CH[subscript 4]: A Comparison of Correlated Ab Initio Methods	469
1	Introduction	469
2	Theory	471
3	Computational details	475
4	Results and discussion	478
5	Final remarks and conclusions	487
	Acknowledgements	487
	References	488
	Subject Index	491

What People are Saying About This

From the Publisher

Detailed reviews written by leading international researchers

Editorial Reviews

This serial presents a survey of the current developments in quantum chemistry by leading international researchers. Volume 23 presents the current state-of-the-art of the quantum theory of matter: from the theory of molecular Auger spectra, over linear algebra and its application to the search for linear relations in quantum chemistry and other sciences, canonical and non-canoical methods in group theory and group algebra, analytical energy gradient methods in computational quantum chemistry, to ab-initio molecular orbital calculations. Annotation c. Book News, Inc., Portland, OR (booknews.com)

Booknews

"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality f this volume, is most welcome." —PROCEEDINGS OF THE PHYSICAL SOCIETY

"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article, the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it." —THE ROYAL INSTITUTE OF CHEMISTRY

From the Publisher