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Special Issue "Photoelectron Spectroscopy"

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A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (30 November 2013)

Special Issue Editor

Guest Editor
Prof. Dr. J. Benjamin C. Whitaker (Website)

School of Chemistry, University of Leeds, Leeds LS2 9JT, UK
Interests: molecular reaction dynamics; velocity map and DC slice imaging; quantum coherent control and ultrafast laser spectroscopy; time-resolved photoelectron spectroscopy

Special Issue Information

Dear Colleagues,

Photoelectron spectroscopy utilizes photo-ionization and subsequent analysis of the kinetic energy distribution of the ejected electrons to study the electronic structure of molecules; in the gas phase, on clusters and on surfaces. It may even be used to study molecules in solution, by solvating them in clusters or in liquid jets crossing a vacuum chamber. Combining photoelectron spectroscopy with pump-probe time resolved techniques has allowed us to follow the changes in electronic structure driven by nuclear motion as an electronically excited state relaxes and transforms electronic energy into heat and work. These studies have highlighted the importance and ubiquity of non-adiabatic interactions in photochemistry and have had significant impact on our understanding of the general mechanisms acting in photobiology, photosynthesis and vision. Angular resolution of the photoelectron distribution, particularly from aligned molecular samples or chiral molecules, reveals interference patterns that provide detailed information on the electronic structure. In the very strong laser fields of ultrashort optical pulses molecules exhibit interesting physics such as above threshold and field ionization. The subsequent recollision of the photoejected electron with the ion core as the optical field reverses its sign leads to effects such as high harmonic generation which can, with certain assumptions, be used to tomographically reconstruct the electronic wavefunction. The objective of this special issue of Molecules is to highlight the latest advances in the exploration and application of all aspects of photoelectron spectroscopy.

Prof. Dr. J Benjamin C Whitaker
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed Open Access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs).


Keywords

  • photoelectron spectroscopy
  • electronic structure
  • molecular wavefunctions
  • non-adiabatic interactions
  • TRPES (time resolved photoelectron spectroscopy)
  • velocity map imaging
  • electron detachment

Published Papers (2 papers)

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Research

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Open AccessArticle Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy
Molecules 2014, 19(3), 2969-2992; doi:10.3390/molecules19032969
Received: 16 January 2014 / Revised: 24 February 2014 / Accepted: 26 February 2014 / Published: 7 March 2014
Cited by 21 | PDF Full-text (2113 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are [...] Read more.
Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties of such interfaces in a quantitatively reliable manner. This is shown for Cu-phthalocyanine (CuPc) and Zn-phthalocyanine (ZnPc) on Au(111) and Ag(111) surfaces. Using a recently developed approach for efficiently treating van der Waals (vdW) interactions at metal/organic interfaces, we calculate adsorption geometries in excellent agreement with experiments. With these geometries available, we are then able to accurately describe the interfacial electronic structure arising from molecular adsorption. We find that bonding is dominated by vdW forces for all studied interfaces. Concomitantly, charge rearrangements on Au(111) are exclusively due to Pauli pushback. On Ag(111), we additionally observe charge transfer from the metal to one of the spin-channels associated with the lowest unoccupied π-states of the molecules. Comparing the interfacial density of states with our ultraviolet photoelectron spectroscopy (UPS) experiments, we find that the use of a hybrid functionals is necessary to obtain the correct order of the electronic states. Full article
(This article belongs to the Special Issue Photoelectron Spectroscopy)
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Review

Jump to: Research

Open AccessReview Ultrafast Internal Conversion of Aromatic Molecules Studied by Photoelectron Spectroscopy using Sub-20 fs Laser Pulses
Molecules 2014, 19(2), 2410-2433; doi:10.3390/molecules19022410
Received: 5 December 2013 / Revised: 8 February 2014 / Accepted: 12 February 2014 / Published: 21 February 2014
Cited by 1 | PDF Full-text (2665 KB) | HTML Full-text | XML Full-text
Abstract
This article describes our recent experimental studies on internal conversion via a conical intersection using photoelectron spectroscopy. Ultrafast S2(ππ*)–S1(*) internal conversion in pyrazine is observed in real time using sub-20 fs deep ultraviolet [...] Read more.
This article describes our recent experimental studies on internal conversion via a conical intersection using photoelectron spectroscopy. Ultrafast S2(ππ*)–S1(*) internal conversion in pyrazine is observed in real time using sub-20 fs deep ultraviolet pulses (264 and 198 nm). While the photoelectron kinetic energy distribution does not exhibit a clear signature of internal conversion, the photoelectron angular anisotropy unambiguously reveals the sudden change of electron configuration upon internal conversion. An explanation is presented as to why these two observables have different sensitivities to internal conversion. The 198 nm probe photon energy is insufficient for covering the entire Franck-Condon envelopes upon photoionization from S2/S1 to D1/D0. A vacuum ultraviolet free electron laser (SCSS) producing 161 nm radiation is employed to solve this problem, while its pulse-to-pulse timing jitter limits the time resolution to about 1 ps. The S2S1 internal conversion is revisited using the sub-20 fs 159 nm pulse created by filamentation four-wave mixing. Conical intersections between D1(π−1) and D0(n−1) and also between the Rydberg state with a D1 ion core and that with a D0 ion core of pyrazine are studied by He(I) photoelectron spectroscopy, pulsed field ionization photoelectron spectroscopy and one-color resonance-enhanced multiphoton ionization spectroscopy. Finally, ultrafast S2(ππ*)–S1(ππ*) internal conversion in benzene and toluene are compared with pyrazine. Full article
(This article belongs to the Special Issue Photoelectron Spectroscopy)

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