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Attosecond molecular dynamics

Author: Marc J J Vrakking; Franck Lepine
Publisher: London : Royal Society of Chemistry, 2018.
Series: Theoretical and computational chemistry, no. 13.
Edition/Format:   eBook : Document : English
Summary:
A valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.
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Genre/Form: Electronic books
Additional Physical Format: Print version:
ATTOSECOND MOLECULAR DYNAMICS.
[Place of publication not identified] : ROYAL SOCIETY OF CHEMISTR, 2018
(OCoLC)1030967422
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Marc J J Vrakking; Franck Lepine
ISBN: 9781788012669 1788012666
OCLC Number: 1051221466
Description: 1 online resource
Contents: Front Cover; Attosecond Molecular Dynamics; Contents; Chapter 1 Introduction; 1.1 Introduction; 1.2 State-of-the-art of Molecular Attosecond Experiments; 1.2.1 Electron Localization Following Attosecond Molecular Photoionization; 1.2.2 Increasing the Complexity of the Molecule: N2; 1.2.3 The Next Level of Complexity: Polyatomic Molecules; 1.3 Contents of this Book; References; Chapter 2 Low-dimensional Models for Simulating Attosecond Processes in Atoms and Molecules; 2.1 Introduction; 2.2 Electron Dynamics in Strong Fields; 2.2.1 Single Active Electron 1d Models 2.2.2 Emission Times in High Harmonic Generation2.2.3 Short and Long Trajectories in Harmonic Generation: Quantum Path Interferences; 2.2.4 Structural Minima in Harmonic Spectra from Molecules; 2.2.5 Pros and Cons of 1d Models; 2.3 Accounting for the Nuclear Motion; 2.3.1 1d 1d Vibronic Model; 2.3.2 Dynamics of Molecular Photoionisation; 2.3.3 Influence of Nuclear Motion on High Harmonic Generation in Molecules; 2.4 Conclusion; References; Chapter 3 First-principles Many-electron Dynamics Using the B-spline Algebraic Diagrammatic Construction Approach 3.1 Theoretical Method: Time-dependent B-spline ADC3.1.1 Intermediate State Representation Approach to ADC Ab Initio Schemes; 3.1.2 B-spline Basis Set; 3.1.3 Computational Procedure; 3.1.4 Time Propagation; 3.2 Results and Discussion; 3.2.1 Atomic Photoionisation Cross Sections by Combination of B-spline-ADC and Stieltjes Methods; 3.2.2 ADC(1) High Harmonic Generation Spectra of Ar Atom and Aligned CO2 Molecules; 3.2.3 Attosecond Transient Absorption Spectroscopy Calculation in a He Atom; 3.3 Conclusions; References Chapter 4 Ultrafast Electron Dynamics as a Route to Explore Chemical Processes4.1 Problem Overview; 4.1.1 Chemistry as Dynamics of Quantum Particles; 4.1.2 Molecular States and Born-Oppenheimer Approximation; 4.1.3 Describing Correlated Electrons; 4.2 Correlated Electron Dynamics Following Ionization; 4.2.1 The Hole Density; 4.2.2 Choice of Cationic Basis and Initial State; 4.2.3 Basic Mechanisms; 4.3 Attochemistry; 1 Dyson ADC; 2 Non-Dyson ADC; References; Chapter 5 Time-dependent Multiconfigurational Theories of Electronic and Nuclear Dynamics of Molecules in Intense Laser Fields 5.1 Introduction5.2 Multiconfiguration Time-dependent Hartree-Fock Theory; 5.2.1 EOMs for the Spin-orbitals; 5.2.2 The EOMs for CI Coefficients; 5.2.3 Time-dependent Natural Orbitals; 5.2.3.1 Definition of Instantaneous Natural Spin-orbitals; 5.2.3.2 EOMs for Time-dependent Natural Spin-orbitals; 5.3 Nuclear Dynamics of Molecules in Intense Near-infrared Fields: Time-Dependent Adiabatic State Approach; 5.4 Extension of MCTDHF to Treat Molecular Dynamics; 5.5 Results and Discussion; 5.5.1 Application of MCTDHF to Anisotropic Ionization of CO; 5.5.1.1 Ionization; 5.5.1.2 Effective Potential
Series Title: Theoretical and computational chemistry, no. 13.
Responsibility: edited by Marc J.J. Vrakking and Franck Lepine.

Abstract:

A valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.  Read more...

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