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000753478 019__ $$a936883285
000753478 020__ $$a9783319289793$$q(electronic book)
000753478 020__ $$a3319289799$$q(electronic book)
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000753478 0247_ $$a10.1007/978-3-319-28979-3$$2doi
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000753478 050_4 $$aQD708.2
000753478 08204 $$a541.35$$223
000753478 1001_ $$aSala, Matthieu,$$eauthor.
000753478 24510 $$aQuantum dynamics and laser control for photochemistry$$h[electronic resource] /$$cMatthieu Sala.
000753478 264_1 $$aSwitzerland :$$bSpringer,$$c[2016]
000753478 264_4 $$c©2016
000753478 300__ $$a1 online resource :$$billustrations.
000753478 336__ $$atext$$btxt$$2rdacontent
000753478 337__ $$acomputer$$bc$$2rdamedia
000753478 338__ $$aonline resource$$bcr$$2rdacarrier
000753478 4901_ $$aSpringer theses,$$x2190-5061
000753478 504__ $$aIncludes bibliographical references.
000753478 5050_ $$aParts of this thesis have been published in the following journal articles:; Supervisors' Foreword; Acknowledgments; Contents; 1 General Introduction; References; Part I Theoretical Studies in Photophysics and Photochemistry: Applications to Aniline and Pyrazine; 2 Basic Concepts and Methodology; 2.1 The Molecular Schrödinger Equation; 2.1.1 The Molecular Hamiltonian Operator; 2.1.2 The Born -- Oppenheimer Approximation; 2.2 Vibronic Coupling; 2.2.1 The Group Born -- Oppenheimer Approximation; 2.2.2 The Diabatic Representation; 2.2.3 Conical Intersections
000753478 5058_ $$a2.3 Basics of Electronic Structure Theory2.3.1 Spin Orbitals and Slater Determinants; 2.3.2 The Hartree -- Fock Approximation; 2.3.3 Electronic Correlation; 2.4 Potential Energy Surface Exploration; 2.4.1 Minima and Transition State Optimization; 2.4.2 Minimum Energy Conical Intersection Optimization; 2.4.3 Minimum Energy Paths Optimization; References; 3 Exploration of the Potential Energy Landscape of Aniline Using CASSCF and XMCQDPT2 Electronic Structure Calculations; 3.1 Introduction; 3.1.1 General Trends in the Photochemistry of Simple Aromatic Organic Molecules
000753478 5058_ $$a3.1.2 Previous Studies on the Photochemistry of Aniline3.2 Computational Details; 3.3 Vertical and Adiabatic Excitation Energies; 3.4 Photochemistry After Excitation to the 1ππ* State; 3.5 Photochemistry After Excitation to the 1πσ* State; 3.6 Photochemistry After Excitation to the 2ππ* State; 3.7 Summary and Conclusions; References; 4 Theory of Nuclear Quantum Dynamics Simulations; 4.1 Setting up the Hamiltonian Operator; 4.1.1 The Choice of the Coordinates and the Nuclear Kinetic Energy Operator; 4.1.2 The Discrete Variable Representation
000753478 5058_ $$a4.2 The Solution of the Nuclear Time-Dependent Schrödinger Equation4.2.1 The Standard Method; 4.2.2 The Multi-configuration Time-Dependent Hartree Method; 4.2.3 Product Form of the Hamiltonian Operator; 4.2.4 Integration of the Equations of Motion; 4.2.5 The MCTDH Equations of Motion for Several Electronic States; 4.3 The Vibronic Coupling Model; 4.4 Calculation of Absorption Spectra; References; 5 The Role of the Low-Lying nπ* States on the Photophysics of Pyrazine; 5.1 Introduction; 5.2 Ab Initio Electronic Structure Calculations; 5.3 Construction of the Models
000753478 5058_ $$a5.4 Time-Dependent Nuclear Quantum Dynamics Simulations5.4.1 Simulation of the UV Absorption Spectrum; 5.4.2 Electronic State Populations and Decay Mechanism; 5.5 Conclusion; References; Part II Laser Control of Unimolecular Processes; 6 Theoretical Tools for the Description of Strong Field Laser-Molecule Interaction; 6.1 The Semi-classical Dipolar Approximation of Laser-Matter Interaction; 6.2 Laser Driven Two-Level System; 6.2.1 The Resonant Wave Approximation; 6.2.2 The Rabi Model; 6.2.3 The π-pulse Technique; 6.3 The Non-resonant Dynamic Stark Effect
000753478 506__ $$aAccess limited to authorized users.
000753478 520__ $$aThe central subject of this thesis is the theoretical description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses. This work encompasses different cutting-edge methods in quantum chemistry, quantum dynamics and for the rigorous description of the interaction of light and matter at the molecular level. It provides a general quantum mechanical framework for the description of chemical processes guided by laser pulses, in particular near conical intersections, i.e. geometries where the nuclear and electronic motions couple and the molecule undergoes non-adiabatic (or non-Born-Oppenheimer) dynamics. In close collaboration with experimentalists, the author succeeds in making a decisive step to link and to apply quantum physics to chemistry by transferring state of the art techniques and concepts developed in physics to chemistry, such as ℓ́ℓlight dressed atoms and moleculesℓ́ℓ and ℓ́ℓadiabatic Floquet theoryℓ́ℓ. He applies these techniques in three prototypic model systems (aniline, pyrazine and NHD2) using high-level electronic structure calculations. Readers will enjoy the comprehensive and accessible introduction to the topic and methodology, as well as the clear structure of the thesis.
000753478 588__ $$aOnline resource; title from PDF title page (viewed January 28, 2016).
000753478 650_0 $$aPhotochemistry.
000753478 650_0 $$aQuantum theory.
000753478 77608 $$iPrint version:$$z9783319289786
000753478 830_0 $$aSpringer theses.
000753478 852__ $$bebk
000753478 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-319-28979-3$$zOnline Access$$91397441.1
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