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[null,"1.","Record Nr.",null,"UNINA9910830642703321"]
[null,null,"Autore",null,"Baer M (Michael), <1937->"]
[null,null,"Titolo",null,"Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer"]
[null,null,"Pubbl/distr/stampa",null,"Hoboken, N.J., : Wiley, c2006"]
[null,null,"ISBN",null,"1-280-41143-0"]
[{"$nulls":4},"9786610411436"]
[{"$nulls":4},"0-470-32705-7"]
[{"$nulls":4},"0-471-78008-1"]
[{"$nulls":4},"0-471-78007-3"]
[null,null,"Descrizione fisica",null,"1 online resource (254 p.)"]
[null,null,"Disciplina",null,"539.758"]
[{"$nulls":4},"541/.28"]
[null,null,"Soggetti",null,"Molecular dynamics - Mathematics"]
[{"$nulls":4},"Born-Oppenheimer approximation"]
[{"$nulls":4},"Adiabatic invariants"]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Note generali","Includes index"]
[null,null,"Nota di contenuto",null,"BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour"]
[{"$nulls":4},"1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions"]
[{"$nulls":4},"2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix"]
[{"$nulls":4},"2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix Ã in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case"]
[{"$nulls":4},"4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems"]
[null,null,null,"Sommario/riassunto","INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR SYSTEMS.The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory an"]