Quantum Mechanical Tunneling in Chemical Physics by Hiroki Nakamura and Gennady Milnikov
|E book Particulars :|
”This text explores methodologies that can be usefully applied to various realistic problems in molecular spectroscopy and chemical dynamics. It covers the direct evaluation of reaction rate constants for both electronically adiabatic chemical reactions on a single adiabatic potential energy surface and non-adiabatic chemical reactions in which two or more adiabatic potential energy surfaces are involved. It also Read more…
”This text explores methodologies that can be usefully applied to various realistic problems in molecular spectroscopy and chemical dynamics. It covers the direct evaluation of reaction rate constants for both electronically adiabatic chemical reactions on a single adiabatic potential energy surface and non-adiabatic chemical reactions in which two or more adiabatic potential energy surfaces are involved. It also discusses the non-adiabatic tunneling phenomenon that represents one class of non-adiabatic transitions on which the authors have made an extensive research so far”
On this e book we primarily focus on the next three tunneling phenomena primarily based on our latest theoretical developments: (1) vitality splitting, or tunneling splitting, in symmetric double effectively potential, (2) decay of metastable state by means of tunneling, and (3) tunneling results in chemical reactions. The corresponding bodily processes might be naively understood in phrases of a response path in which (1) two endpoints are fastened, (2) one endpoint is fastened and one is free, and (3) each ends are free. Quantum mechanical tunneling manifests itself in a really wide selection of pure phenomena and the topics we take care of right here represent solely a small portion of the entire space.
Despite the lengthy historical past of research of quantum mechanical tunneling phenomena, nonetheless, the speculation of multidimensional tunneling has not but been satisfactorily developed. Not too long ago, we’ve efficiently developed sensible and helpful strategies relevant to actual multidimensional programs for the above-mentioned issues. Primary theories, sensible methodologies, and precise numerical functions to actual molecular programs are offered in order that the reader can hopefully comprehend the fundamental ideas and dynamics of multidimensional tunneling phenomena and use the strategies instantly in numerous issues of molecular spectroscopy and chemical dynamics, if needed.
Insufficiency of the low-dimensional remedies which might be typically employed for sensible issues and intriguing results of multidimensionality are demonstrated and clarified conceptually in addition to numerically. Moreover, consideration known as to the nonadiabatic tunneling phenomenon, which is sort of ubiquitous in molecular programs and but manifests distinctive and intriguing phenomenon in comparability with peculiar tunneling. On this e book, fairly a little bit of arithmetic is used for the event and clarification of fundamental theories; thus a background data of arithmetic is required on the degree of graduate college students.
This e book is meant as a normal reference for comprehending the phenomena and fixing sensible issues in the fields of chemical physics. H. N. primarily wrote the entire contents and thus is liable for all chapters. G. M. shares duty for Chapters 6, 7, and 8 and Part 9.1. We want to thank all of the collaborators for his or her contributions in the event of the strategies and numerous functions to actual molecular programs that clearly show the usefulness of our strategies. H. N. want to specific his honest due to Nationwide Chiao Tung College in Hsinchu, Taiwan, and other people on the Institute of Molecular Science, Division of Utilized Chemistry, School of Science of the college for offering this good alternative to work on this e book.
Quantum Mechanical Tunneling in Chemical Physics PDF
Author(s): Hiroki Nakamura
Publisher: CRC Press Taylor & Francis Group, Year: 2013
Download Quantum Mechanical Tunneling in Chemical Physics by Hiroki Nakamura and Gennady Milnikov PDF
[PDF] Quantum Mechanical Tunneling in Chemical Physics by Hiroki Nakamura Table Of Contents
Introduction One-Dimensional Theory Exactly Solvable Cases WKB Approximation and Connection Formula Comparison Equation Method Diagrammatic Technique Instanton Theory and Modified WKB Method Energy Levels in a Double Well Potential Decay of Metastable State Two-Dimensional Theory WKB Theory Instanton Theory Multidimensional Effects: Peculiar Phenomena Effects of Vibrational Excitation on Tunneling Splitting Insufficiency of Two-Dimensional Model Proton Tunneling in Tropolone Nonadiabatic Tunneling Definition and Qualitative Explanation One-Dimensional Theory Multidimensional Theory of Tunneling Splitting General Formulation How to Find Instanton Trajectory How to Use the Theory Case of Low Vibrationally Excited States Numerical Applications to Polyatomic Molecules N-Dimensional Separable Potential Model Hydroperoxy Radical HO2 Vinyl Radical C2H3 Malonaldehyde C3O2H4 Formic Acid Dimer (DCOOH)2 Decay of Metastable States General Formulation Numerical Application Tunneling in Chemical Reactions Determination of Caustics and Propagation inTunneling Region Direct Evaluation of Reaction Rate Constant Concluding Remarks and Future Perspectives Appendix A Proofs of Equation (2.95) and Equation (2.110) Appendix B Derivation of Equation (6.80) Appendix C Herring Formula in Curved Space Appendix D Derivation of Equation (6.97) Appendix E Computer Code to Calculate Instanton Trajectory Appendix F Derivation of Some Equations in Section Bibliography Index