|
|
|
|
|
|
|
|
1. |
Record Nr. |
UNINA9910830642703321 |
|
|
Autore |
Baer M (Michael), <1937-> |
|
|
Titolo |
Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
|
|
|
|
|
|
|
Pubbl/distr/stampa |
|
|
Hoboken, N.J., : Wiley, c2006 |
|
|
|
|
|
|
|
ISBN |
|
1-280-41143-0 |
9786610411436 |
0-470-32705-7 |
0-471-78008-1 |
0-471-78007-3 |
|
|
|
|
|
|
|
|
Descrizione fisica |
|
1 online resource (254 p.) |
|
|
|
|
|
|
Disciplina |
|
|
|
|
|
|
|
|
Soggetti |
|
Molecular dynamics - Mathematics |
Born-Oppenheimer approximation |
Adiabatic invariants |
|
|
|
|
|
|
|
|
Lingua di pubblicazione |
|
|
|
|
|
|
Formato |
Materiale a stampa |
|
|
|
|
|
Livello bibliografico |
Monografia |
|
|
|
|
|
Note generali |
|
|
|
|
|
|
Nota di contenuto |
|
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 |
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 |
|
|
|
|