Dynamics Of Diatomic Molecules In Intense Fields
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The Spectra And Dynamics Of Diatomic Molecules
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Author : Helene Lefebvre-Brion
language : en
Publisher: Elsevier
Release Date : 2004-04-28
The Spectra And Dynamics Of Diatomic Molecules written by Helene Lefebvre-Brion and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-28 with Science categories.
This book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's cases), construction of effective Hamiltonian matrices to represent both spectra and dynamics, terms neglected in the Born-Oppenheimer approximation (situations intermediate between Hund's cases, spectroscopic perturbations), nonlinear least squares fitting, calculation and interpretation of coupling terms, semi-classical (WKB) approximation, transition intensities and interference effects, direct photofragmentation (dissociation and ionization) and indirect photofragmentation (predissociation and autoionization) processes, visualization of intramolecular dynamics, quantum beats and wavepackets, treatment of decaying quasi-eigenstates using a complex Heff model, and concluding with some examples of polyatomic molecule dynamics. Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties. Professional spectroscopists, kinetics, ab initio theorists will appreciate the practical, simplified-model, and rigorous theoretical approaches discussed in this book. A fundamental reference for all spectra of small, gas-phase molecules It is the most up-to-date and comprehensive book on the electronic spectroscopy and dynamics of diatomic molecules The authors pioneered the development of many of the experimental methods, concepts, models, and computational schemes described in this book
Dynamics Of Diatomic Molecules In Intense Fields
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Author : Liang-You Peng
language : en
Publisher:
Release Date : 2005
Dynamics Of Diatomic Molecules In Intense Fields written by Liang-You Peng and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Dynamics Of Diatomic Molecules In Intense Laser Fields
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Author :
language : en
Publisher:
Release Date : 2005
Dynamics Of Diatomic Molecules In Intense Laser Fields written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
A realistic description of ionization in intense laser fields is implemented into the Non-Adiabatic Quantum Molecular Dynamics (NA-QMD) formalism. First, the error of a finite basis expansion is considered and a new measure is proposed for time-dependent calculations. This is used to investigate systematically the influence of the used basis set in calculations on the hydrogen atom in intense laser fields. Second, absorbing boundary conditions in basis expansion are introduced via an imaginary potential into the effective one-particle Hamiltonian. It is shown that the used form of the absorber potential is valid in many-electron time-dependent density functional theory calculations, i.e. that only ionized states are affected by the absorbing potential. The absorber is then tested on reference calculations that exist for H and aligned H+2 in intense laser fields. Excellent agreement is found. Additionally, an approximative treatment of the missing electron-nuclear correlations is proposed. It is found in calculations on H+2 that a qualitative improvement of the description of nuclear dynamics results. The extension of the NA-QMD formalism is then used to investigate the alignment behavior of diatomic molecules. Recent experiments on H+2 and H2 are reviewed and explained. It is found that dynamic alignment, i.e. the laser induced rotation of the molecule, plays a central role. The alignment behavior of H+2 and H2 and its intensity dependence is investigated after that. A drastic difference between H+2 and H2 is found in NA-QMD as well as model calculations. Then, the focus is on an astonishing new effect that has been found in N2 calculations. This effect which is called "rotational destabilization" is studied on the model system H+2. Yet, it might be observable only in heavy dimers and might have already been found in an experiment on I2.
Dynamics Of Diatomic Molecules In Intense Laser Fields
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Author : Mathias Uhlmann
language : en
Publisher:
Release Date : 2006
Dynamics Of Diatomic Molecules In Intense Laser Fields written by Mathias Uhlmann and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.
Xuv Pump Probe Experiments On Diatomic Molecules
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Author : Kirsten Schnorr
language : en
Publisher: Springer
Release Date : 2014-12-29
Xuv Pump Probe Experiments On Diatomic Molecules written by Kirsten Schnorr and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-12-29 with Science categories.
This book explores the relaxation dynamics of inner-valence-ionized diatomic molecules on the basis of extreme-ultraviolet pump-probe experiments performed at the free-electron laser (FEL) in Hamburg. Firstly, the electron rearrangement dynamics in dissociating multiply charged iodine molecules is studied in an experiment that made it possible to access charge transfer in a thus far unexplored quasimolecular regime relevant for plasma and chemistry applications of the FEL. Secondly the lifetime of an efficient non-radiative relaxation process that occurs in weakly bound systems is measured directly for the first time in a neon dimer (Ne2). Interatomic Coulombic decay (ICD) has been identified as the dominant decay mechanism in inner-valence-ionized or excited van-der-Waals and hydrogen bonded systems, the latter being ubiquitous in all biomolecules. The role of ICD in DNA damage thus demands further investigation, e.g. with regard to applications like radiation therapy.
Perturbations In The Spectra Of Diatomic Molecules
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Author : Hélène Lefebvre-Brion
language : en
Publisher:
Release Date : 1986
Perturbations In The Spectra Of Diatomic Molecules written by Hélène Lefebvre-Brion and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986 with Science categories.
Dissociation Dynamics Of Diatomic Molecules In Intense Fields
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Author : Maia Magrakvelidze
language : en
Publisher:
Release Date : 2013
Dissociation Dynamics Of Diatomic Molecules In Intense Fields written by Maia Magrakvelidze and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with categories.
We study the dynamics of diatomic molecules (dimers) in intense IR and XUV laser fields theoretically and compare the results with measured data in collaboration with different experimental groups worldwide. The first three chapters of the thesis cover the introduction and the background on solving time-independent and time-dependent Schrödinger equation. The numerical results in this thesis are presented in four chapters, three of which are focused on diatomic molecules in IR fields. The last one concentrates on diatomic molecules in XUV pulses. The study of nuclear dynamics of H2 or D2 molecules in IR pulses is given in Chapter 4. First, we investigate the optimal laser parameters for observing field-induced bond softening and bond hardening in D2. Next, the nuclear dynamics of H2 molecular ions in intense laser fields are investigated by analyzing their fragment kinetic-energy release (KER) spectra as a function of the pump-probe delay [tau]. Lastly, the electron localization is studied for long circularly polarized laser pulses. Chapter 5 covers the dissociation dynamics of O2+ in an IR laser field. The fragment KER spectra are analyzed as a function of the pump-probe delay [tau]. Within the Born-Oppenheimer approximation, we calculate ab-initio adiabatic potential-energy curves and their electric dipole couplings, using the quantum chemistry code GAMESS. In Chapter 6, the dissociation dynamics of the noble gas dimer ions He2+, Ne2+, Ar2+, Kr2+, and Xe2+ is investigated in ultrashort pump and probe laser pulses of different wavelengths. We observe a striking "delay gap" in the pump-probe-delay-dependent KER spectrum only if the probe-pulse wavelength exceeds the pump-pulse wavelength. Comparing pump-probe-pulse-delay dependent KER spectra for different noble gas dimer cations, we quantitatively discuss quantum-mechanical versus classical aspects of the nuclear vibrational motion as a function of the nuclear mass. Chapter 7 focuses on diatomic molecules in XUV laser pulses. We trace the femtosecond nuclear-wave-packet dynamics in ionic states of oxygen and nitrogen diatomic molecules by comparing measured kinetic-energy-release spectra with classical and quantum-mechanical simulations. Experiments were done at the free-electron laser in Hamburg (FLASH) using 38-eV XUV-pump--XUV-probe. The summary and outlook of the work is discussed in Chapter 8.
A Theoretical Study Of Quantum Molecular Reaction Dynamics And Of The Effects Of Intense Laser Radiation On A Diatomic Molecule
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Author : Peter Sabatino Dardi
language : en
Publisher:
Release Date : 1984
A Theoretical Study Of Quantum Molecular Reaction Dynamics And Of The Effects Of Intense Laser Radiation On A Diatomic Molecule written by Peter Sabatino Dardi and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1984 with categories.
Dynamics Of Molecular Collisions
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Author : W. Miller
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Dynamics Of Molecular Collisions written by W. Miller and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Activity in any theoretical area is usually stimulated by new experimental techniques and the resulting opportunity of measuring phenomena that were previously inaccessible. Such has been the case in the area under consideration here beginning about fifteen years ago when the possibility of studying chemical reactions in crossed molecular beams captured the imagination of physical chemists, for one could imagine investigating chemical kinetics at the same level of molecular detail that had previously been possible only in spectroscopic investigations of molecular stucture. This created an interest among chemists in scattering theory, the molecular level description of a bimolecular collision process. Many other new and also powerful experimental techniques have evolved to supplement the molecular beam method, and the resulting wealth of new information about chemical dynamics has generated the present intense activity in molecular collision theory. During the early years when chemists were first becoming acquainted with scattering theory, it was mainly a matter of reading the physics literature because scattering experiments have long been the staple of that field. It was natural to apply the approximations and models that had been developed for nuclear and elementary particle physics, and although some of them were useful in describing molecular collision phenomena, many were not. The most relevant treatise then available to students was Mott and Massey's classic The Theory of Atomic Collisions, * but, as the title implies, it dealt only sparingly with the special features that arise when at least one of the collision partners is a molecule.
Nuclear Dynamics And Ionization Of Diatomic Molecules In Intense Laser Fields
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Author : Maia Magrakvelidze
language : en
Publisher:
Release Date : 2009
Nuclear Dynamics And Ionization Of Diatomic Molecules In Intense Laser Fields written by Maia Magrakvelidze and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with categories.
In this work we studied the dynamics of deuterium molecules in intense laser fields both experimentally and theoretically. For studying the dynamics of the molecule on a time scale that is less than the period of the laser field (2.7 fs for 800 nm), an advanced experimental technique: COLTRIMS (cold target recoil ion momentum spectroscopy) was used. COLTRIMS allows studying the nuclear dynamics without using attosecond laser pulses. This thesis consists of two main parts. In the first part we deduced the angular dependence of the ionization probability of the molecule without aligning the molecules, by measuring the relative angle between a deuteron resulting from field dissociation and an emitted electron using electron-ion coincidence measurements with circularly polarized light in COLTRIMS. We found out that for 50 fs pulses (1850 nm wavelength and 2 x10[superscript]14 W/cm[superscript]2 intensity), D[subscript]2 molecules are 1.15 times more likely to be ionized when the laser field is parallel to the molecular axis than when the laser field is perpendicular. This result agreed perfectly with the result from our ab initio theoretical model and also with predictions of the molecular Ammosov-Delone-Krainov (mo-ADK) theory. In the second part of this work we calculated the time evolution of an initial nuclear wave packet in D[subscript]2[superscript]+ generated by the rapid ionization of D[subscript]2 by an ultra short laser pulse. We Fourier transformed the nuclear probability density with respect to the delay between the pump and probe pulses and obtained two-dimensional internuclear-distance-dependent power spectra which serve as a tool for visualizing and analyzing the nuclear dynamics in D[subscript]2[superscript]+ in an external laser field. We attempt to model realistic laser pulses, therefore in addition to the main spike of the pulse we include the Gaussian pedestal. The optimal laser parameters for observing field-induced bond softening and bond hardening in D[subscript]2[superscript]+ can be achieved by varying the intensity, wavelength, and duration of the probe-pulse pedestal. Despite the implicit "continuum wave" (infinite pulse length) assumption the validity of the "Floquet picture" is tested for the interpretation of short-pulse laser-molecule interactions.