Advances in Quantum Chemistry

by Cabrera-Trujillo; Sabin

• ISBN13: 9780120348466
• ISBN10: 0120348462
• Edition: 1st
• Format: Hardcover
• Copyright: 2004-08-14
• Publisher: Elsevier Science

Summary

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. The intention of this volume, as with the previous volume in this series is to present the latest developments in the field of energy deposition as it is actually viewed by many of the major researchers working in this area. It is not possible to incorporate all of the important players and all of the topics related to energy deposition in the limited space available; however the editors have tried to present the state of the art as it is now.

Table of Contents

Contributors	ix
Preface	xi
Density Functional Theory-based Stopping Power for 3D and 2D Systems	1	(28)
A. Sarasola
R. H. Ritchie
E. Zaremba
P. M. Echenique
Introduction	2	(2)
Linear theory of stopping power	4	(6)
Density functional theory	10	(16)
Final remarks and conclusions	26	(3)
Acknowledgements	26	(1)
References	27	(2)
Friction Force for Charged Particles at Large Distances from Metal Surfaces	29	(36)
K. Tokesi
X.-M. Tong
C. Lemell
J. Burgdorfer
Introduction	29	(3)
Theoretical background	32	(4)
Specular reflection model	36	(12)
Time dependent density functional theory	48	(8)
Comparison between SRM and TDDFT	56	(2)
Improvement of TDDFT at large distances	58	(4)
Conclusions	62	(3)
Acknowledgements	62	(1)
References	62	(3)
Resonant-Coherent Excitation of Channeled Ions	65	(26)
F. J. Garcia de Abajo
V. H. Ponce
Introduction	66	(6)
Theoretical framework	72	(4)
Dynamical mixing of electronic states	76	(2)
Resonant-coherent excitation to the continuum	78	(1)
Full calculation and comparison with experiment	79	(12)
Acknowledgements	83	(1)
Appendix A. Coupled channel equations for the relevant bound states	83	(3)
References	86	(5)
The Barkas-Effect Correction to Bethe--Bloch Stopping Power	91	(30)
L. E. Porter
Historical background	91	(6)
Overview and perspective	97	(24)
References	116	(5)
Molecular Stopping Powers from the Target Oscillator Strength Distribution	121	(32)
Remigio Cabrera-Trujillo
John R. Sabin
Jens Oddershede
Introduction	122	(2)
Precis of oscillator strength based stopping theory	124	(2)
Oscillator strength distributions	126	(6)
The polarization propagator	132	(7)
Some examples	139	(8)
Remarks and conclusions	147	(6)
Acknowledgements	149	(1)
References	149	(4)
Chemical and Physical State Effects in Electronic Stopping	153	(12)
Peter Bauer
Dieter Semrad
Introduction	153	(2)
Bragg's rule	155	(1)
Definition of PSE and CSE	156	(1)
Phenomenological description of PSE and CSE	156	(1)
Velocity dependence of CSE and PSE	157	(8)
References	162	(3)
Calculation of Cross-Sections for Proton and Antiproton Stopping in Molecules	165	(30)
Lukas Pichl
Robert J. Buenker
Mineo Kimura
Introduction	166	(2)
Theoretical model	168	(6)
Results and discussions	174	(17)
Conclusion	191	(4)
References	192	(3)
Advances in the Core-and-Bond Formalism for Proton Stopping in Molecular Targets	195	(46)
Salvador A. Cruz
Jacques Soullard
Introduction	195	(2)
The Cores-and-Bond formalism	197	(6)
Mean excitation energy and the LPA	203	(3)
Advances in CAB studies of molecular stopping	206	(30)
Conclusions	236	(5)
References	237	(4)
Aspects of Relativistic Sum Rules	241	(26)
Scott M. Cohen
Introduction	241	(3)
Origin of sum rules	244	(4)
Review of early work	248	(4)
Recent advances	252	(8)
The trouble with relativity	260	(4)
Conclusion	264	(3)
Acknowledgements	264	(1)
References	264	(3)
Stopping Power of an Electron Gas for Heavy Unit Charges: Models in the Kinetic Approximation	267	(26)
Istvan Nagy
Barnabas Apagyi
Introduction and motivations	268	(1)
The target model	268	(1)
The microscopic model of stopping	269	(4)
Screening	273	(4)
Results	277	(11)
Summary and remarks	288	(5)
Acknowledgements	289	(1)
References	290	(3)
High Z Ions in Hot, Dense Matter	293	(14)
James W. Dufty
Bernard Talin
Annette Calisti
Introduction	293	(2)
Semi-classical statistical mechanics	295	(2)
Green--Kubo relations at small velocities	297	(2)
Impurity ion in an electron gas	299	(5)
Summary and discussion	304	(3)
Acknowledgements	304	(1)
References	305	(2)
Interferences in Electron Emission from H2 Induced by Fast Ion Impact	307	(22)
N. Stolterfoht
B. Sulik
Introduction	307	(3)
Bethe--Born approximation	310	(2)
Wave optical treatment	312	(5)
Quantum-mechanical treatment	317	(8)
Final remarks and conclusions	325	(4)
Acknowledgements	326	(1)
References	326	(3)
Thoughts About Nanodosimetry	329	(10)
Hans Bichsel
Introduction	329	(1)
Interactions of charged particles with matter	330	(2)
Calculated energy loss spectra (`straggling functions') f(Δ x)	332	(2)
A simulated energy deposition spectrum g (Δ, x)	334	(1)
Realistic relation of energy loss to radiation effect	335	(2)
Conclusions	337	(2)
References	337	(2)
Index	339