Advances in Quantum Chemistry

Name: Advances in Quantum Chemistry
Availability: OutOfStock
ISBN: 9780120348480

ISBN-10: 0120348489

ISBN-13: 9780120348480

Edition: N/A

Authors: Erkki J. Brï¿½ndas, John R. Sabin

List price: $180.00

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area. This volume is dedicated to Jens Oddershede, to celebrate his sixtieth birthday. As the title suggests he viewed quantum chemistry as an adventure and not a job. He is still an active participant in theoretical chemistry and presently among the most cited scientists at the…

Book details

List price: $180.00
Publisher: Elsevier Science & Technology Books
Binding: Hardcover
Pages: 499
Size: 6.50" wide x 9.50" long x 1.00" tall
Weight: 2.310
Language: English

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