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The quantum theory of atoms in molecules [[electronic resource] ] : from solid state to DNA and drug design / / edited by Chérif F. Matta and Russell J. Boyd
| The quantum theory of atoms in molecules [[electronic resource] ] : from solid state to DNA and drug design / / edited by Chérif F. Matta and Russell J. Boyd |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (569 p.) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
MattaChérif F
BoydRussell J |
| Soggetto topico |
Quantum theory
Atomic structure Molecular structure Solid state physics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-92161-7
9786610921614 3-527-61070-7 3-527-61069-3 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
The Quantum Theory of Atoms in Molecules; Foreword; Contents; Preface; List of Abbreviations Appearing in this Volume; List of Contributors; 1 An Introduction to the Quantum Theory of Atoms in Molecules; 1.1 Introduction; 1.2 The Topology of the Electron Density; 1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules; 1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs; 1.5 The Atomic Partitioning of Molecular Properties; 1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule; 1.7 Bond Properties
1.7.1 The Electron Density at the BCP (ρ(b))1.7.2 The Bonded Radius of an Atom (r(b)), and the Bond Path Length; 1.7.3 The Laplacian of the Electron Density at the BCP ((2)(ρb)); 1.7.4 The Bond Ellipticity (ε); 1.7.5 Energy Densities at the BCP; 1.7.6 Electron Delocalization between Bonded Atoms: A Direct Measure of Bond Order; 1.8 Atomic Properties; 1.8.1 Atomic Electron Population [N(Ω)] and Charge [q(Ω)]; 1.8.2 Atomic Volume [Vol.(Ω)]; 1.8.3 Kinetic Energy [T(Ω)]; 1.8.4 Laplacian [L(Ω)]; 1.8.5 Total Atomic Energy [E(e)(Ω)]; 1.8.6 Atomic Dipolar Polarization [μ(Ω)] 1.8.7 Atomic Quadrupolar Polarization [Q(Ω)]1.9 ""Practical"" Uses and Utility of QTAIM Bond and Atomic Properties; 1.9.1 The Use of QTAIM Bond Critical Point Properties; 1.9.2 The Use of QTAIM Atomic Properties; 1.10 Steps of a Typical QTAIM Calculation; References; Part I Advances in Theory; 2 The Lagrangian Approach to Chemistry; 2.1 Introduction; 2.1.1 From Observation, to Physics, to QTAIM; 2.2 The Lagrangian Approach; 2.2.1 What is The Lagrangian Approach and What Does it Do?; 2.2.2 The Lagrangian and the Action Principle - A Return to the Beginnings; 2.2.3 Minimization of the Action 2.2.4 Steps in Minimizing the Action2.3 The Action Principle in Quantum Mechanics; 2.3.1 Schrödinger's Appeal to the Action; 2.3.2 Schrödinger's Minimization; 2.3.2.1 Two Ways of Expressing the Kinetic Energy; 2.3.3 Obtaining an Atom from Schrödinger's Variation; 2.3.3.1 The Role of Laplacian in the Definition of an Atom; 2.3.4 Getting Chemistry from δG(ψ,ψ; Ω); 2.4 From Schrödinger to Schwinger; 2.4.1 From Dirac to Feynman and Schwinger; 2.4.2 From Schwinger to an Atom in a Molecule; 2.5 Molecular Structure and Structural Stability; 2.5.1 Definition of Molecular Structure 2.5.2 Prediction of Structural Stability2.6 Reflections and the Future; 2.6.1 Reflections; 2.6.2 The Future; References and Notes; 3 Atomic Response Properties; 3.1 Introduction; 3.2 Apparent Origin-dependence of Some Atomic Response Properties; 3.3 Bond Contributions to ""Null"" Molecular Properties; 3.4 Bond Contributions to Atomic Charges in Neutral Molecules; 3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules; 3.6 Atomic Contributions to Electric Polarizabilities; 3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities 3.8 Atomic Nuclear Virial Energies |
| Record Nr. | UNINA-9910144262603321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The quantum theory of atoms in molecules [[electronic resource] ] : from solid state to DNA and drug design / / edited by Chérif F. Matta and Russell J. Boyd
| The quantum theory of atoms in molecules [[electronic resource] ] : from solid state to DNA and drug design / / edited by Chérif F. Matta and Russell J. Boyd |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (569 p.) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
MattaChérif F
BoydRussell J |
| Soggetto topico |
Quantum theory
Atomic structure Molecular structure Solid state physics |
| ISBN |
1-280-92161-7
9786610921614 3-527-61070-7 3-527-61069-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
The Quantum Theory of Atoms in Molecules; Foreword; Contents; Preface; List of Abbreviations Appearing in this Volume; List of Contributors; 1 An Introduction to the Quantum Theory of Atoms in Molecules; 1.1 Introduction; 1.2 The Topology of the Electron Density; 1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules; 1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs; 1.5 The Atomic Partitioning of Molecular Properties; 1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule; 1.7 Bond Properties
1.7.1 The Electron Density at the BCP (ρ(b))1.7.2 The Bonded Radius of an Atom (r(b)), and the Bond Path Length; 1.7.3 The Laplacian of the Electron Density at the BCP ((2)(ρb)); 1.7.4 The Bond Ellipticity (ε); 1.7.5 Energy Densities at the BCP; 1.7.6 Electron Delocalization between Bonded Atoms: A Direct Measure of Bond Order; 1.8 Atomic Properties; 1.8.1 Atomic Electron Population [N(Ω)] and Charge [q(Ω)]; 1.8.2 Atomic Volume [Vol.(Ω)]; 1.8.3 Kinetic Energy [T(Ω)]; 1.8.4 Laplacian [L(Ω)]; 1.8.5 Total Atomic Energy [E(e)(Ω)]; 1.8.6 Atomic Dipolar Polarization [μ(Ω)] 1.8.7 Atomic Quadrupolar Polarization [Q(Ω)]1.9 ""Practical"" Uses and Utility of QTAIM Bond and Atomic Properties; 1.9.1 The Use of QTAIM Bond Critical Point Properties; 1.9.2 The Use of QTAIM Atomic Properties; 1.10 Steps of a Typical QTAIM Calculation; References; Part I Advances in Theory; 2 The Lagrangian Approach to Chemistry; 2.1 Introduction; 2.1.1 From Observation, to Physics, to QTAIM; 2.2 The Lagrangian Approach; 2.2.1 What is The Lagrangian Approach and What Does it Do?; 2.2.2 The Lagrangian and the Action Principle - A Return to the Beginnings; 2.2.3 Minimization of the Action 2.2.4 Steps in Minimizing the Action2.3 The Action Principle in Quantum Mechanics; 2.3.1 Schrödinger's Appeal to the Action; 2.3.2 Schrödinger's Minimization; 2.3.2.1 Two Ways of Expressing the Kinetic Energy; 2.3.3 Obtaining an Atom from Schrödinger's Variation; 2.3.3.1 The Role of Laplacian in the Definition of an Atom; 2.3.4 Getting Chemistry from δG(ψ,ψ; Ω); 2.4 From Schrödinger to Schwinger; 2.4.1 From Dirac to Feynman and Schwinger; 2.4.2 From Schwinger to an Atom in a Molecule; 2.5 Molecular Structure and Structural Stability; 2.5.1 Definition of Molecular Structure 2.5.2 Prediction of Structural Stability2.6 Reflections and the Future; 2.6.1 Reflections; 2.6.2 The Future; References and Notes; 3 Atomic Response Properties; 3.1 Introduction; 3.2 Apparent Origin-dependence of Some Atomic Response Properties; 3.3 Bond Contributions to ""Null"" Molecular Properties; 3.4 Bond Contributions to Atomic Charges in Neutral Molecules; 3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules; 3.6 Atomic Contributions to Electric Polarizabilities; 3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities 3.8 Atomic Nuclear Virial Energies |
| Record Nr. | UNINA-9910830015703321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The quantum theory of atoms in molecules : from solid state to DNA and drug design / / edited by Cherif F. Matta and Russell J. Boyd
| The quantum theory of atoms in molecules : from solid state to DNA and drug design / / edited by Cherif F. Matta and Russell J. Boyd |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (569 p.) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
MattaCherif F
BoydRussell J |
| Soggetto topico |
Quantum theory
Atomic structure Molecular structure Solid state physics |
| ISBN |
9786610921614
9781280921612 1280921617 9783527610709 3527610707 9783527610693 3527610693 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
The Quantum Theory of Atoms in Molecules; Foreword; Contents; Preface; List of Abbreviations Appearing in this Volume; List of Contributors; 1 An Introduction to the Quantum Theory of Atoms in Molecules; 1.1 Introduction; 1.2 The Topology of the Electron Density; 1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules; 1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs; 1.5 The Atomic Partitioning of Molecular Properties; 1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule; 1.7 Bond Properties
1.7.1 The Electron Density at the BCP (ρ(b))1.7.2 The Bonded Radius of an Atom (r(b)), and the Bond Path Length; 1.7.3 The Laplacian of the Electron Density at the BCP ((2)(ρb)); 1.7.4 The Bond Ellipticity (ε); 1.7.5 Energy Densities at the BCP; 1.7.6 Electron Delocalization between Bonded Atoms: A Direct Measure of Bond Order; 1.8 Atomic Properties; 1.8.1 Atomic Electron Population [N(Ω)] and Charge [q(Ω)]; 1.8.2 Atomic Volume [Vol.(Ω)]; 1.8.3 Kinetic Energy [T(Ω)]; 1.8.4 Laplacian [L(Ω)]; 1.8.5 Total Atomic Energy [E(e)(Ω)]; 1.8.6 Atomic Dipolar Polarization [μ(Ω)] 1.8.7 Atomic Quadrupolar Polarization [Q(Ω)]1.9 ""Practical"" Uses and Utility of QTAIM Bond and Atomic Properties; 1.9.1 The Use of QTAIM Bond Critical Point Properties; 1.9.2 The Use of QTAIM Atomic Properties; 1.10 Steps of a Typical QTAIM Calculation; References; Part I Advances in Theory; 2 The Lagrangian Approach to Chemistry; 2.1 Introduction; 2.1.1 From Observation, to Physics, to QTAIM; 2.2 The Lagrangian Approach; 2.2.1 What is The Lagrangian Approach and What Does it Do?; 2.2.2 The Lagrangian and the Action Principle - A Return to the Beginnings; 2.2.3 Minimization of the Action 2.2.4 Steps in Minimizing the Action2.3 The Action Principle in Quantum Mechanics; 2.3.1 Schrödinger's Appeal to the Action; 2.3.2 Schrödinger's Minimization; 2.3.2.1 Two Ways of Expressing the Kinetic Energy; 2.3.3 Obtaining an Atom from Schrödinger's Variation; 2.3.3.1 The Role of Laplacian in the Definition of an Atom; 2.3.4 Getting Chemistry from δG(ψ,ψ; Ω); 2.4 From Schrödinger to Schwinger; 2.4.1 From Dirac to Feynman and Schwinger; 2.4.2 From Schwinger to an Atom in a Molecule; 2.5 Molecular Structure and Structural Stability; 2.5.1 Definition of Molecular Structure 2.5.2 Prediction of Structural Stability2.6 Reflections and the Future; 2.6.1 Reflections; 2.6.2 The Future; References and Notes; 3 Atomic Response Properties; 3.1 Introduction; 3.2 Apparent Origin-dependence of Some Atomic Response Properties; 3.3 Bond Contributions to ""Null"" Molecular Properties; 3.4 Bond Contributions to Atomic Charges in Neutral Molecules; 3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules; 3.6 Atomic Contributions to Electric Polarizabilities; 3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities 3.8 Atomic Nuclear Virial Energies |
| Record Nr. | UNINA-9911019169203321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||