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Green's function and Dyson orbital s...

Knippenberg, Stefan.

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Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules: A confrontation of many-body quantum mechanics with electron momentum, photo-electron and penning ionization electron spectroscopies.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules: A confrontation of many-body quantum mechanics with electron momentum, photo-electron and penning ionization electron spectroscopies./
作者:	Knippenberg, Stefan.
面頁冊數:	388 p.
附註:	Adviser: M. S. Deleuze.
Contained By:	Dissertation Abstracts International68-09B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3281259
ISBN:	9780549232414

Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules: A confrontation of many-body quantum mechanics with electron momentum, photo-electron and penning ionization electron spectroscopies.
Knippenberg, Stefan.

Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules: A confrontation of many-body quantum mechanics with electron momentum, photo-electron and penning ionization electron spectroscopies. - 388 p.

Adviser: M. S. Deleuze.

Thesis (Ph.D.)--Universiteit Hasselt (Belgium), 2007.

Electron Momentum Spectroscopy (EMS) has emerged in recent years as a powerful experimental technique for studying the valence electronic structure of molecules and solids. With such experiments, orbital Momentum Distributions (MDs) are reconstructed from an angular analysis of electron impact ionization energies in the limit of the binary encounter, the Born (sudden) and the plane wave impulse approximations. In this thesis, the possibilities and limitations of ubiquitous orbital depictions (Hartree-Fock, Kohn-Sham and Dyson orbitals) are emphasized through theoretical studies of EMS experiments on two extreme cases: rigid cage compounds and conformationally versatile molecules.

ISBN: 9780549232414Subjects--Topical Terms:

560527
Chemistry, Physical.

Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules: A confrontation of many-body quantum mechanics with electron momentum, photo-electron and penning ionization electron spectroscopies.
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245 1 0 $a Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules: A confrontation of many-body quantum mechanics with electron momentum, photo-electron and penning ionization electron spectroscopies.
300 $a 388 p.
500 $a Adviser: M. S. Deleuze.
500 $a Source: Dissertation Abstracts International, Volume: 68-09, Section: B, page: 5977.
502 $a Thesis (Ph.D.)--Universiteit Hasselt (Belgium), 2007.
520 $a Electron Momentum Spectroscopy (EMS) has emerged in recent years as a powerful experimental technique for studying the valence electronic structure of molecules and solids. With such experiments, orbital Momentum Distributions (MDs) are reconstructed from an angular analysis of electron impact ionization energies in the limit of the binary encounter, the Born (sudden) and the plane wave impulse approximations. In this thesis, the possibilities and limitations of ubiquitous orbital depictions (Hartree-Fock, Kohn-Sham and Dyson orbitals) are emphasized through theoretical studies of EMS experiments on two extreme cases: rigid cage compounds and conformationally versatile molecules.
520 $a These EMS studies employ benchmark Green's Function (GF) calculations of valence one-electron and shake-up ionization spectra, as well as spherically averaged MDs derived from the related Dyson orbitals. Shortcomings of empirical analyses of EMS experiments based on Kohn-Sham orbitals and the related eigen-energies are comparatively discussed. Our work demonstrates that, owing to recent advances in energy and momentum resolution, EMS is now at a stage to very finely image the influence of the molecular conformation on orbital topologies, or changes in the effective topology of orbitals at varying distances from the molecular center. GF and Dyson orbital calculations are advocated in particular in order to safely identify complications such as distorted wave effects, vibronic coupling, nuclear dynamics, or a breakdown of the standard orbital picture of ionization. As an example, ionization experiments at large enough electron binding energies seem to result into an ultrafast intramolecular Coulomb decay and fragmentation of norbornane. On the experimental side, our work also advocates accurate enough determination of the absolute temperature in ionization experiments of all kind.
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