The excited state in chemical physics . Volume 28 [[electronic resource] /] / edited by J. Wm. McGowan |
Pubbl/distr/stampa | New York, : Wiley, c1975 |
Descrizione fisica | 1 online resource (506 p.) |
Disciplina |
541.28
541.305 |
Altri autori (Persone) | McGowanJ. William <1931-> (James William) |
Collana |
Advances in chemical physics
The excited state in chemical physics |
Soggetto topico |
Excited state chemistry
Chemistry, Physical and theoretical |
ISBN |
1-282-34751-9
9786612347511 0-470-14380-0 0-470-14413-0 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto | THE EXCITED STATE IN CHEMICAL PHYSICS; CONTENTS; I. THE PRODUCTION OF EXCITED SPECIES IN SIMPLE CHEMICAL REACTIONS; II. POTENTIAL ENERGY SURFACE CONSIDERATIONS FOR EXCITED STATE REACTIONS; III. VIBRATIONAL AND ROTATIONAL EXCITATION IN GASEOUS COLLISIONS; IV. SENSITIZED FLUORESCENCE AND QUENCHING; V. THEORY OF NONADIABATIC COLLISION PROCESSES INCLUDING EXCITED ALKALI ATOMS; VI. EXCITATION DE-EXCITATION PROCESSES RELEVANT TO THE UPPER ATMOSPHERE; VII. APPLICATIONS TO LASERS; Author Index; Subject Index |
Record Nr. | UNINA-9910841221903321 |
New York, : Wiley, c1975 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Field theoretical methods in chemical physics / R. Paul |
Autore | PAUL, R. |
Pubbl/distr/stampa | Amsterdam [etc.] : Elsevier Scientific, 1982 |
Descrizione fisica | VII, 414 p. : ill. ; 24 cm |
Disciplina | 541.28 |
Collana | Studies in physical and theoretical chemistry |
Soggetto topico |
Chimica quantistica
Teoria quantistica dei campi |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNISA-990003284420203316 |
PAUL, R. | ||
Amsterdam [etc.] : Elsevier Scientific, 1982 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. di Salerno | ||
|
Ideas of quantum chemistry / Lucjan Piela |
Autore | PIELA, Lucjan |
Edizione | [3. ed.] |
Pubbl/distr/stampa | Amsterdam, : Elsevier, 2020 |
Descrizione fisica | 2 volumi : ill. ; 23 cm |
Disciplina | 541.28 |
Soggetto topico | Chimica quantistica |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNISA-996363650103316 |
PIELA, Lucjan | ||
Amsterdam, : Elsevier, 2020 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. di Salerno | ||
|
Ideas of quantum chemistry / / Lucjan Piela, Department of Chemistry, University of Warsaw, Warsaw, Poland |
Autore | Piela Lucjan |
Edizione | [Second edition.] |
Pubbl/distr/stampa | Amsterdam : , : Elsevier, , 2014 |
Descrizione fisica | 1 online resource (1272 p.) |
Disciplina | 541.28 |
Soggetto topico | Quantum chemistry |
Soggetto genere / forma | Electronic books. |
ISBN | 0-444-59457-4 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Tree; Tree Text; Half Title; Title Page; Copyright; Dedication; Contents; Sources of Photographs and Figures; Introduction; 1 The Magic of Quantum Mechanics; 1.1 History of a Revolution; 1.2 Postulates of Quantum Mechanics; 1.3 The Heisenberg Uncertainty Principle; 1.4 The Copenhagen Interpretation of the World; 1.5 Disproving the Heisenberg Principle-Einstein-Podolsky-Rosen's Recipe; 1.6 Schrödinger's Cat; 1.7 Bilocation; 1.8 The Magic of Erasing the Past; 1.9 A Test for a Common Sense: The Bell Inequality; 1.10 Photons Violate the Bell Inequality; 1.11 Teleportation; 1.12 Quantum Computing
Additional Literature2 The Schrödinger Equation; 2.1 Symmetry of the Hamiltonian and Its Consequences; 2.1.1 The Non-Relativistic Hamiltonian and Conservation Laws; 2.1.2 Invariance with Respect to Translation; 2.1.3 Invariance with Respect to Rotation; 2.1.4 Invariance with Respect to Permutation of Identical Particles (Fermions and Bosons); 2.1.5 Invariance of the Total Charge; 2.1.6 Fundamental and Less Fundamental Invariances; 2.1.7 Invariance with Respect to Inversion-Parity; 2.1.8 Invariance with Respect to Charge Conjugation 2.1.9 Invariance with Respect to the Symmetry of the Nuclear Framework2.1.10 Conservation of Total Spin; 2.1.11 Indices of Spectroscopic States; 2.2 Schrödinger Equation for Stationary States; 2.2.1 Wave Functions of Class Q; 2.2.2 Boundary Conditions; 2.2.2.1 Mathematical and Physical Solutions; 2.3 The Time-Dependent Schrödinger Equation; 2.3.1 Evolution in Time; 2.3.2 Time Dependence of Mechanical Quantities; 2.3.3 Energy Is Conserved; 2.3.4 Symmetry Is Conserved; 2.3.5 Meditations at a Spring; 2.3.6 Linearity; 2.4 Evolution After Switching a Perturbation 2.4.1 The Two-State Model-Time-Independent Perturbation2.4.2 Two States-Degeneracy; 2.4.3 The Two-State Model - An Oscillating Perturbation; 2.4.4 Two States-Resonance Case; 2.4.5 Short-Time Perturbation-The First-Order Approach; 2.4.6 Time-Independent Perturbation and the Fermi Golden Rule; 2.4.7 The Most Important Case: Periodic Perturbation; Additional Literature; 3 Beyond the Schrödinger Equation; 3.1 A Glimpse of Classical Relativity Theory; 3.1.1 The Vanishing of Apparent Forces; 3.1.2 The Galilean Transformation; 3.1.3 The Michelson-Morley Experiment 3.1.4 The Galilean Transformation Crashes3.1.5 The Lorentz Transformation; 3.1.6 New Law of Adding Velocities; 3.1.7 The Minkowski Space-Time Continuum; 3.1.8 How Do We Get E=mc2?; 3.2 Toward Relativistic Quantum Mechanics; 3.3 The Dirac Equation; 3.3.1 The Dirac Electronic Sea and the Day of Glory; 3.3.2 The Dirac Equations for Electrons and Positrons; 3.3.3 Spinors and Bispinors; 3.3.4 What Next?; 3.3.5 Large and Small Components of the Bispinor; 3.3.6 How to avoid Drowning in the Dirac Sea; 3.3.7 From Dirac to Schrödinger-How Is the Non-Relativistic Hamiltonian Derived? 3.3.8 How Does the Spin Appear? |
Record Nr. | UNINA-9910453494703321 |
Piela Lucjan | ||
Amsterdam : , : Elsevier, , 2014 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Ideas of quantum chemistry / / by Lucjan Piela, Deparment of Chemistry, University of Warsaw, Warsaw, Poland |
Autore | Piela Lucjan |
Edizione | [Second edition.] |
Pubbl/distr/stampa | Waltham, MA : , : Elsevier, , 2014 |
Descrizione fisica | 1 online resource (xxxv, 1037 pages) : illustrations (some color) |
Disciplina | 541.28 |
Collana | Gale eBooks |
Soggetto topico | Quantum chemistry |
ISBN | 0-444-59457-4 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Tree; Tree Text; Half Title; Title Page; Copyright; Dedication; Contents; Sources of Photographs and Figures; Introduction; 1 The Magic of Quantum Mechanics; 1.1 History of a Revolution; 1.2 Postulates of Quantum Mechanics; 1.3 The Heisenberg Uncertainty Principle; 1.4 The Copenhagen Interpretation of the World; 1.5 Disproving the Heisenberg Principle-Einstein-Podolsky-Rosen's Recipe; 1.6 Schrödinger's Cat; 1.7 Bilocation; 1.8 The Magic of Erasing the Past; 1.9 A Test for a Common Sense: The Bell Inequality; 1.10 Photons Violate the Bell Inequality; 1.11 Teleportation; 1.12 Quantum Computing
Additional Literature2 The Schrödinger Equation; 2.1 Symmetry of the Hamiltonian and Its Consequences; 2.1.1 The Non-Relativistic Hamiltonian and Conservation Laws; 2.1.2 Invariance with Respect to Translation; 2.1.3 Invariance with Respect to Rotation; 2.1.4 Invariance with Respect to Permutation of Identical Particles (Fermions and Bosons); 2.1.5 Invariance of the Total Charge; 2.1.6 Fundamental and Less Fundamental Invariances; 2.1.7 Invariance with Respect to Inversion-Parity; 2.1.8 Invariance with Respect to Charge Conjugation 2.1.9 Invariance with Respect to the Symmetry of the Nuclear Framework2.1.10 Conservation of Total Spin; 2.1.11 Indices of Spectroscopic States; 2.2 Schrödinger Equation for Stationary States; 2.2.1 Wave Functions of Class Q; 2.2.2 Boundary Conditions; 2.2.2.1 Mathematical and Physical Solutions; 2.3 The Time-Dependent Schrödinger Equation; 2.3.1 Evolution in Time; 2.3.2 Time Dependence of Mechanical Quantities; 2.3.3 Energy Is Conserved; 2.3.4 Symmetry Is Conserved; 2.3.5 Meditations at a Spring; 2.3.6 Linearity; 2.4 Evolution After Switching a Perturbation 2.4.1 The Two-State Model-Time-Independent Perturbation2.4.2 Two States-Degeneracy; 2.4.3 The Two-State Model - An Oscillating Perturbation; 2.4.4 Two States-Resonance Case; 2.4.5 Short-Time Perturbation-The First-Order Approach; 2.4.6 Time-Independent Perturbation and the Fermi Golden Rule; 2.4.7 The Most Important Case: Periodic Perturbation; Additional Literature; 3 Beyond the Schrödinger Equation; 3.1 A Glimpse of Classical Relativity Theory; 3.1.1 The Vanishing of Apparent Forces; 3.1.2 The Galilean Transformation; 3.1.3 The Michelson-Morley Experiment 3.1.4 The Galilean Transformation Crashes3.1.5 The Lorentz Transformation; 3.1.6 New Law of Adding Velocities; 3.1.7 The Minkowski Space-Time Continuum; 3.1.8 How Do We Get E=mc2?; 3.2 Toward Relativistic Quantum Mechanics; 3.3 The Dirac Equation; 3.3.1 The Dirac Electronic Sea and the Day of Glory; 3.3.2 The Dirac Equations for Electrons and Positrons; 3.3.3 Spinors and Bispinors; 3.3.4 What Next?; 3.3.5 Large and Small Components of the Bispinor; 3.3.6 How to avoid Drowning in the Dirac Sea; 3.3.7 From Dirac to Schrödinger-How Is the Non-Relativistic Hamiltonian Derived? 3.3.8 How Does the Spin Appear? |
Record Nr. | UNINA-9910790854603321 |
Piela Lucjan | ||
Waltham, MA : , : Elsevier, , 2014 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Ideas of quantum chemistry / / by Lucjan Piela, Deparment of Chemistry, University of Warsaw, Warsaw, Poland |
Autore | Piela Lucjan |
Edizione | [Second edition.] |
Pubbl/distr/stampa | Waltham, MA : , : Elsevier, , 2014 |
Descrizione fisica | 1 online resource (xxxv, 1037 pages) : illustrations (some color) |
Disciplina | 541.28 |
Collana | Gale eBooks |
Soggetto topico | Quantum chemistry |
ISBN | 0-444-59457-4 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Tree; Tree Text; Half Title; Title Page; Copyright; Dedication; Contents; Sources of Photographs and Figures; Introduction; 1 The Magic of Quantum Mechanics; 1.1 History of a Revolution; 1.2 Postulates of Quantum Mechanics; 1.3 The Heisenberg Uncertainty Principle; 1.4 The Copenhagen Interpretation of the World; 1.5 Disproving the Heisenberg Principle-Einstein-Podolsky-Rosen's Recipe; 1.6 Schrödinger's Cat; 1.7 Bilocation; 1.8 The Magic of Erasing the Past; 1.9 A Test for a Common Sense: The Bell Inequality; 1.10 Photons Violate the Bell Inequality; 1.11 Teleportation; 1.12 Quantum Computing
Additional Literature2 The Schrödinger Equation; 2.1 Symmetry of the Hamiltonian and Its Consequences; 2.1.1 The Non-Relativistic Hamiltonian and Conservation Laws; 2.1.2 Invariance with Respect to Translation; 2.1.3 Invariance with Respect to Rotation; 2.1.4 Invariance with Respect to Permutation of Identical Particles (Fermions and Bosons); 2.1.5 Invariance of the Total Charge; 2.1.6 Fundamental and Less Fundamental Invariances; 2.1.7 Invariance with Respect to Inversion-Parity; 2.1.8 Invariance with Respect to Charge Conjugation 2.1.9 Invariance with Respect to the Symmetry of the Nuclear Framework2.1.10 Conservation of Total Spin; 2.1.11 Indices of Spectroscopic States; 2.2 Schrödinger Equation for Stationary States; 2.2.1 Wave Functions of Class Q; 2.2.2 Boundary Conditions; 2.2.2.1 Mathematical and Physical Solutions; 2.3 The Time-Dependent Schrödinger Equation; 2.3.1 Evolution in Time; 2.3.2 Time Dependence of Mechanical Quantities; 2.3.3 Energy Is Conserved; 2.3.4 Symmetry Is Conserved; 2.3.5 Meditations at a Spring; 2.3.6 Linearity; 2.4 Evolution After Switching a Perturbation 2.4.1 The Two-State Model-Time-Independent Perturbation2.4.2 Two States-Degeneracy; 2.4.3 The Two-State Model - An Oscillating Perturbation; 2.4.4 Two States-Resonance Case; 2.4.5 Short-Time Perturbation-The First-Order Approach; 2.4.6 Time-Independent Perturbation and the Fermi Golden Rule; 2.4.7 The Most Important Case: Periodic Perturbation; Additional Literature; 3 Beyond the Schrödinger Equation; 3.1 A Glimpse of Classical Relativity Theory; 3.1.1 The Vanishing of Apparent Forces; 3.1.2 The Galilean Transformation; 3.1.3 The Michelson-Morley Experiment 3.1.4 The Galilean Transformation Crashes3.1.5 The Lorentz Transformation; 3.1.6 New Law of Adding Velocities; 3.1.7 The Minkowski Space-Time Continuum; 3.1.8 How Do We Get E=mc2?; 3.2 Toward Relativistic Quantum Mechanics; 3.3 The Dirac Equation; 3.3.1 The Dirac Electronic Sea and the Day of Glory; 3.3.2 The Dirac Equations for Electrons and Positrons; 3.3.3 Spinors and Bispinors; 3.3.4 What Next?; 3.3.5 Large and Small Components of the Bispinor; 3.3.6 How to avoid Drowning in the Dirac Sea; 3.3.7 From Dirac to Schrödinger-How Is the Non-Relativistic Hamiltonian Derived? 3.3.8 How Does the Spin Appear? |
Record Nr. | UNINA-9910807756303321 |
Piela Lucjan | ||
Waltham, MA : , : Elsevier, , 2014 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Ideas of quantum chemistry / by Lucjan Piela |
Autore | Piela, Lucjan |
Pubbl/distr/stampa | Amsterdam [etc.] : Elsevier, 2007 |
Descrizione fisica | XXXIV, 1086 p. : ill. ; 25 cm. |
Disciplina | 541.28 |
Soggetto topico | Chimica quantistica |
ISBN | 0-444-52227-1 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNIBAS-000033693 |
Piela, Lucjan | ||
Amsterdam [etc.] : Elsevier, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. della Basilicata | ||
|
Ideas of quantum chemistry / by Lucjan Piela |
Autore | Piela, Lucjan |
Pubbl/distr/stampa | Amsterdam [etc.] : Elsevier, 2007 |
Descrizione fisica | XXXIV, 1086 p. : ill. ; 25 cm. |
Disciplina | 541.28 |
Soggetto topico | Chimica quantistica |
ISBN | 0-444-52227-1 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNIBAS-000030736 |
Piela, Lucjan | ||
Amsterdam [etc.] : Elsevier, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. della Basilicata | ||
|
Ideas of quantum chemistry / / by Lucjan Piela |
Autore | Piela Lucjan <1943-> |
Edizione | [1st ed.] |
Pubbl/distr/stampa | Amsterdam ; ; Boston, : Elsevier, 2007 |
Descrizione fisica | 1 online resource (1121 p.) |
Disciplina | 541.28 |
Soggetto topico |
Quantum chemistry
Chemistry, Physical and theoretical |
Soggetto genere / forma | Electronic books. |
ISBN |
1-280-72926-0
9786610729265 0-08-046676-1 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Front cover; Ideas of Quantum Chemistry; Copyright page; Contents; Introduction; Chapter 1. The Magic of Quantum Mechanics; 1.1 History of a revolution; 1.2 Postulates; 1.3 The Heisenberg uncertainty principle; 1.4 The Copenhagen interpretation; 1.5 How to disprove the Heisenberg principle? The Einstein-Podolsky-Rosen recipe; 1.6 Is the world real?; 1.7 The Bell inequality will decide; 1.8 Intriguing results of experiments with photons; 1.9 Teleportation; 1.10 Quantum computing; Chapter 2. The Schrödinger Equation; 2.1 Symmetry of the Hamiltonian and its consequences
2.2 Schrödinger equation for stationary states2.3 The time-dependent Schrödinger equation; 2.4 Evolution after switching a perturbation; Chapter 3. Beyond the Schrödinger Equation; 3.1 A glimpse of classical relativity theory; 3.2 Reconciling relativity and quantum mechanics; 3.3 The Dirac equation; 3.4 The hydrogen-like atom in Dirac theory; 3.5 Larger systems; 3.6 Beyond the Dirac equation...; Chapter 4. Exact Solutions - Our Beacons; 4.1 Free particle; 4.2 Particle in a box; 4.3 Tunnelling effect; 4.4 The harmonic oscillator; 4.5 Morse oscillator; 4.6 Rigid rotator; 4.7 Hydrogen-like atom 4.8 Harmonic helium atom (harmonium)4.9 What do all these solutions have in common?; 4.10 Beacons and pearls of physics; Chapter 5. Two Fundamental Approximate Methods; 5.1 Variational method; 5.2 Perturbational method; Chapter 6. Separation of Electronic and Nuclear Motions; 6.1 Separation of the centre-of-mass motion; 6.2 Exact (non-adiabatic) theory; 6.3 Adiabatic approximation; 6.4 Born-Oppenheimer approximation; 6.5 Oscillations of a rotating molecule; 6.6 Basic principles of electronic, vibrational and rotational spectroscopy; 6.7 Approximate separation of rotations and vibrations 6.8 Polyatomic molecule6.9 Non-bound states; 6.10 Adiabatic, diabatic and non-adiabatic approaches; 6.11 Crossing of potential energy curves for diatomics; 6.12 Polyatomic molecules and conical intersection; 6.13 Beyond the adiabatic approximation...; Chapter 7. Motion of Nuclei; 7.1 Rovibrational spectra - an example of accurate calculations: atom - diatomic molecule; 7.2 Force fields (FF); 7.3 Local Molecular Mechanics (MM); 7.4 Global molecular mechanics; 7.5 Small amplitude harmonic motion - normal modes; 7.6 Molecular Dynamics (MD); 7.7 Simulated annealing; 7.8 Langevin Dynamics 7.9 Monte Carlo Dynamics7.10 Car-Parrinello dynamics; 7.11 Cellular automata; Chapter 8. Electronic Motion in the Mean Field: Atoms and Molecules; 8.1 Hartree-Fock method - a bird's eye view; 8.2 The Fock equation for optimal spinorbitals; 8.3 Total energy in the Hartree-Fock method; 8.4 Computational technique: atomic orbitals as building blocks of the molecular wave function; 8.5 Back to foundations...; Results of the hartree-fock method; 8.6 Mendeleev Periodic Table of Chemical Elements; 8.7 The nature of the chemical bond 8.8 Excitation energy, ionization potential, and electron affinity (RHF approach) |
Record Nr. | UNINA-9910480902503321 |
Piela Lucjan <1943-> | ||
Amsterdam ; ; Boston, : Elsevier, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Ideas of quantum chemistry / / by Lucjan Piela |
Autore | Piela Lucjan <1943-> |
Edizione | [1st ed.] |
Pubbl/distr/stampa | Amsterdam ; ; Boston, : Elsevier, 2007 |
Descrizione fisica | 1 online resource (1121 p.) |
Disciplina | 541.28 |
Soggetto topico |
Quantum chemistry
Chemistry, Physical and theoretical |
ISBN |
1-280-72926-0
9786610729265 0-08-046676-1 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Front cover; Ideas of Quantum Chemistry; Copyright page; Contents; Introduction; Chapter 1. The Magic of Quantum Mechanics; 1.1 History of a revolution; 1.2 Postulates; 1.3 The Heisenberg uncertainty principle; 1.4 The Copenhagen interpretation; 1.5 How to disprove the Heisenberg principle? The Einstein-Podolsky-Rosen recipe; 1.6 Is the world real?; 1.7 The Bell inequality will decide; 1.8 Intriguing results of experiments with photons; 1.9 Teleportation; 1.10 Quantum computing; Chapter 2. The Schrödinger Equation; 2.1 Symmetry of the Hamiltonian and its consequences
2.2 Schrödinger equation for stationary states2.3 The time-dependent Schrödinger equation; 2.4 Evolution after switching a perturbation; Chapter 3. Beyond the Schrödinger Equation; 3.1 A glimpse of classical relativity theory; 3.2 Reconciling relativity and quantum mechanics; 3.3 The Dirac equation; 3.4 The hydrogen-like atom in Dirac theory; 3.5 Larger systems; 3.6 Beyond the Dirac equation...; Chapter 4. Exact Solutions - Our Beacons; 4.1 Free particle; 4.2 Particle in a box; 4.3 Tunnelling effect; 4.4 The harmonic oscillator; 4.5 Morse oscillator; 4.6 Rigid rotator; 4.7 Hydrogen-like atom 4.8 Harmonic helium atom (harmonium)4.9 What do all these solutions have in common?; 4.10 Beacons and pearls of physics; Chapter 5. Two Fundamental Approximate Methods; 5.1 Variational method; 5.2 Perturbational method; Chapter 6. Separation of Electronic and Nuclear Motions; 6.1 Separation of the centre-of-mass motion; 6.2 Exact (non-adiabatic) theory; 6.3 Adiabatic approximation; 6.4 Born-Oppenheimer approximation; 6.5 Oscillations of a rotating molecule; 6.6 Basic principles of electronic, vibrational and rotational spectroscopy; 6.7 Approximate separation of rotations and vibrations 6.8 Polyatomic molecule6.9 Non-bound states; 6.10 Adiabatic, diabatic and non-adiabatic approaches; 6.11 Crossing of potential energy curves for diatomics; 6.12 Polyatomic molecules and conical intersection; 6.13 Beyond the adiabatic approximation...; Chapter 7. Motion of Nuclei; 7.1 Rovibrational spectra - an example of accurate calculations: atom - diatomic molecule; 7.2 Force fields (FF); 7.3 Local Molecular Mechanics (MM); 7.4 Global molecular mechanics; 7.5 Small amplitude harmonic motion - normal modes; 7.6 Molecular Dynamics (MD); 7.7 Simulated annealing; 7.8 Langevin Dynamics 7.9 Monte Carlo Dynamics7.10 Car-Parrinello dynamics; 7.11 Cellular automata; Chapter 8. Electronic Motion in the Mean Field: Atoms and Molecules; 8.1 Hartree-Fock method - a bird's eye view; 8.2 The Fock equation for optimal spinorbitals; 8.3 Total energy in the Hartree-Fock method; 8.4 Computational technique: atomic orbitals as building blocks of the molecular wave function; 8.5 Back to foundations...; Results of the hartree-fock method; 8.6 Mendeleev Periodic Table of Chemical Elements; 8.7 The nature of the chemical bond 8.8 Excitation energy, ionization potential, and electron affinity (RHF approach) |
Record Nr. | UNINA-9910784599303321 |
Piela Lucjan <1943-> | ||
Amsterdam ; ; Boston, : Elsevier, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|