| 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 |