![Advances in Quantum Chemistry](http://img.images-bn.com/static/redesign/srcs/images/grey-box.png?v11.8.5)
Advances in Quantum Chemistry
- ISBN-10:
- 0123747805
- ISBN-13:
- 9780123747808
- Pub. Date:
- 03/19/2009
- Publisher:
- Elsevier Science
- ISBN-10:
- 0123747805
- ISBN-13:
- 9780123747808
- Pub. Date:
- 03/19/2009
- Publisher:
- Elsevier Science
![Advances in Quantum Chemistry](http://img.images-bn.com/static/redesign/srcs/images/grey-box.png?v11.8.5)
Advances in Quantum Chemistry
Buy New
$275.00Overview
Product Details
ISBN-13: | 9780123747808 |
---|---|
Publisher: | Elsevier Science |
Publication date: | 03/19/2009 |
Series: | Advances in Quantum Chemistry , #56 |
Pages: | 348 |
Product dimensions: | 6.20(w) x 9.10(h) x 1.00(d) |
About the Author
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
Detailed reviews written by leading international researchers