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Handbook of Computational Quantum Chemistry [[electronic resource]]
| Handbook of Computational Quantum Chemistry [[electronic resource]] |
| Autore | Cook David B |
| Pubbl/distr/stampa | Newburyport, : Dover Publications, 2012 |
| Descrizione fisica | 1 online resource (1417 p.) |
| Disciplina |
541.280285
541/.28/0285 |
| Collana | Dover Books on Chemistry |
| Soggetto topico |
Quantum chemistry -- Data processing
Quantum chemistry - Data processing Chemistry Physical Sciences & Mathematics Physical & Theoretical Chemistry |
| ISBN |
0-486-13239-0
1-62198-608-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DOVER BOOKS ON CHEMISTRY; Title Page; Dedication; Copyright Page; Preface to Dover Edition; Preface; Table of Contents; Chapter 1 - Mechanics and molecules; 1.1 Introduction; 1.2 Time-independent Schrödinger equation; 1.3 The Born-Oppenheimer model; 1.4 The Pauli principle; 1.5 The orbital model; 1.6 The determinantal method; 1.7 Physical interpretation; 1.8 Non-determinantal forms; 1.9 The variation principle; 1.10 Summary; Appendix 1.A - Atomic units; Appendix 1.B - Standard Notation for Quantum Chemistry; 1.B.1 Introduction; 1.B.2 The Hamiltonian; 1.B.3 Many-electron wavefunctions
1.B.4 Spin-orbitals1.B.5 Linear expansions for the spatial orbitals; 1.B.6 Primitive Gaussians; 1.B.7 Single determinant energy expression; 1.B.8 Notation for repulsion integrals; 1.B.9 Spatial orbital repulsion integrals; 1.B.10 Basis function repulsion integrals; Chapter 2 - The Hartree-Fock Method; 2.1 Introduction; 2.2 The variational method; 2.3 The differential Hartree-Fock equation; 2.4 Canonical form; 2.5 Orbital energies; 2.6 Physical interpretation; 2.7 Direct parametric minimisation; 2.8 Summary; Appendix 2.A - Single-determinant energy expression; 2.A.1 Introduction 2.A.2 The normalisation integral2.A.3 One-electron terms; 2.A.4 Two-electron terms; 2.A.5 Summary; Chapter 3 - The matrix SCF equations; 3.1 Introduction; 3.2 Notation; 3.3 The expansion; 3.4 The energy expression; 3.5 The numerator: Hamiltonian mean value; 3.6 The denominator: normalisation condition; 3.7 The Hartree - Fock equation; 3.8 "Normalisation" : the Lagrangian; 3.9 Preliminary summary; 3.10 Some technical manipulations; 3.11 Canonical orbitals; 3.12 The total energy; 3.13 Summary; Appendix 3.A - Atomic orbitals; Appendix 3.B - Charge density Appendix 3.C - Properties of the J and K matrices3.C.1 Mathematical properties; 3.C.2 Physical interpretation; 3.C.3 Supermatrices; Appendix 3.D - An artifact of expansion; 3.D.1 Lowest state of a given symmetry; Appendix 3. E - Single determinant: choice of orbitals; 3.E.1 Orthogonal invariance; 3.E.2 Koopmans' theorem; 3.E.3 Localised orbitals; 3.E.4 "Zeroth-order" perturbed orbitals; Chapter 4 - A special case: closed shells; 4.1 Introduction; 4.2 Notation for the closed-shell case; 4.3 Closed-shell expansion; 4.4 The closed-shell "HF" equation; 4.5 Closed-shell summary Chapter 5 - Implementation of the closed-shell case5.1 Preview; 5.2 Vectors, matrices and arrays; 5.3 The implementation: getting started; 5.4 The implementation: repulsion integral access; 5.5 Building a testbench: conventional SCF; 5.6 Another testbench: direct SCF; 5.7 Summary; 5.8 What next?; Appendix 5.A - Jacobi diagonalisation; 5.A.1 Introduction; 5.A.2 The problem; 5.A.3 The solution; 5.A.4 Implementation; 5.A.5 Other diagonalisation methods; Appendix 5.B - Orthogonalisation; 5. B.1 Introduction; 5.B.2 Functions of a matrix; 5.B.3 Implementation; Appendix 5.C - getint and data for H2O Appendix 5.D - Coding the standard index loops |
| Record Nr. | UNINA-9911007079003321 |
Cook David B
|
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| Newburyport, : Dover Publications, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular orbital calculations for biological systems [[electronic resource] /] / edited by Anne-Marie Sapse
| Molecular orbital calculations for biological systems [[electronic resource] /] / edited by Anne-Marie Sapse |
| Pubbl/distr/stampa | New York, : Oxford University Press, 1998 |
| Descrizione fisica | 1 online resource (248 p.) |
| Disciplina |
541.280285
547.70448 547/.70448 |
| Altri autori (Persone) | SapseAnne-Marie |
| Collana | Topics in physical chemistry |
| Soggetto topico |
Molecular orbitals
Biomolecules Peptides Amino acids Antineoplastic agents |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-756089-X
1-280-52822-2 9786610528226 0-19-535684-5 1-4294-0426-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Contents; Contributors; Introduction; 1 Ab Initio Calculations; 2 An Introduction to the Theoretical Basis of Semi-Empirical Quantum-Mechanical Methods for Biological Chemists; 3 The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions; 4 Applications of Density Functional Theory to Biological Systems; 5 On Comparing Experimental and Calculated Structural Parameters; 6 Ab Initio Studies of Anti-Cancer Drugs; 7 Ab Initio Calculations of Amino Acids and Peptides; Index; A; B; C; D; E; F; G; H; I; K; L; M; N; O; P; R; S; T; U; V; W; X; Z |
| Record Nr. | UNINA-9910450829303321 |
| New York, : Oxford University Press, 1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular orbital calculations for biological systems [[electronic resource] /] / edited by Anne-Marie Sapse
| Molecular orbital calculations for biological systems [[electronic resource] /] / edited by Anne-Marie Sapse |
| Pubbl/distr/stampa | New York, : Oxford University Press, 1998 |
| Descrizione fisica | 1 online resource (248 p.) |
| Disciplina |
541.280285
547.70448 547/.70448 |
| Altri autori (Persone) | SapseAnne-Marie |
| Collana | Topics in physical chemistry |
| Soggetto topico |
Molecular orbitals
Biomolecules Peptides Amino acids Antineoplastic agents |
| ISBN |
0-19-756089-X
1-280-52822-2 9786610528226 0-19-535684-5 1-4294-0426-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Contents; Contributors; Introduction; 1 Ab Initio Calculations; 2 An Introduction to the Theoretical Basis of Semi-Empirical Quantum-Mechanical Methods for Biological Chemists; 3 The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions; 4 Applications of Density Functional Theory to Biological Systems; 5 On Comparing Experimental and Calculated Structural Parameters; 6 Ab Initio Studies of Anti-Cancer Drugs; 7 Ab Initio Calculations of Amino Acids and Peptides; Index; A; B; C; D; E; F; G; H; I; K; L; M; N; O; P; R; S; T; U; V; W; X; Z |
| Record Nr. | UNINA-9910784807203321 |
| New York, : Oxford University Press, 1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||