Quantum mechanical tunneling in chemical physics  hardback

Hiroki Nakamura, Gennady Mil'nikov

Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical reactions. Incorporating mathematics to explain basic theories, the text requires readers to have graduate-level math to grasp the concepts presented. The book reviews low-dimensional theories and clarifies their insufficiency conceptually and numerically. It also examines the phenomenon of nonadiabatic tunneling, which is common in molecular systems. The book describes applications to real polyatomic molecules, such as vinyl radicals and malonaldehyde, demonstrating the high efficiency and accuracy of the method. It discusses tunneling in chemical reactions, including theories for direct evaluation of reaction rate constants for both electronically adiabatic and nonadiabatic chemical reactions. In the final chapter, the authors touch on future perspectives.

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  • 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

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書名 Quantum mechanical tunneling in chemical physics
著作者等 Mil'Nikov Gennady
Mil'nikov Gennady
Nakamura Hiroki
巻冊次 hardback
出版元 CRC Press
刊行年月 c2013
ページ数 x, 215 p.
大きさ 24 cm
ISBN 9781466507319
NCID BB21496142
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言語 英語
出版国 アメリカ合衆国