Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra

Journal of Chemical Theory and Computation
Alberto BaiardiJ V Ortiz

Abstract

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Because of the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally resolved electronic spectra has been generalized to also support photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate nondiagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies but that diagonal approaches are sufficient for energy gradients an...Continue Reading

References

Jun 23, 1976·Journal of the American Chemical Society·D DoughertyS P McGlynn
Jul 21, 2004·The Journal of Chemical Physics·Anirban HazraMarcel Nooijen
Jul 23, 2004·The Journal of Chemical Physics·Vincenzo Barone
Jan 11, 2005·The Journal of Chemical Physics·Vincenzo Barone
Oct 4, 2005·Physical Review Letters·M Abu-SamhaT D Thomas
Oct 25, 2006·The Journal of Chemical Physics·Josep M LuisOve Christiansen
Mar 9, 2007·The Journal of Chemical Physics·Fabrizio SantoroVincenzo Barone
Apr 19, 2007·The Journal of Physical Chemistry. a·Vanesa VaqueroJosé L Alonso
Oct 9, 2007·The Journal of Chemical Physics·Roberto Flores-MorenoJ V Ortiz
Jul 8, 2008·The Journal of Chemical Physics·Julien BloinoVincenzo Barone
Aug 30, 2008·The Journal of Physical Chemistry. a·Andrew T B GilbertPeter M W Gill
Apr 2, 2009·The Journal of Chemical Physics·Nicholas A BesleyPeter M W Gill
Mar 17, 2011·Physical Chemistry Chemical Physics : PCCP·Cristina Puzzarini, Vincenzo Barone
Apr 24, 2012·The Journal of Chemical Physics·Kieron Burke
Aug 1, 2012·Physical Chemistry Chemical Physics : PCCP·Francisco José Avila Ferrer, Fabrizio Santoro
Dec 19, 2013·Physical Chemistry Chemical Physics : PCCP·Vincenzo BaroneJulien Bloino
Jul 24, 2014·The Journal of Chemical Physics·Julia S EndicottArtur F Izmaylov
Aug 3, 2014·The Journal of Chemical Physics·Giovanna FronzoniMarcello Coreno
Jan 8, 2015·The Journal of Physical Chemistry. a·Mariana AssmannSpiridoula Matsika
Apr 10, 2015·The Journal of Chemical Physics·Michael H PalmerPaulo Limão-Vieira
Jun 15, 2015·The Journal of Chemical Physics·K D FulferE D Poliakoff
Nov 18, 2015·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Nov 12, 2013·Journal of Chemical Theory and Computation·Javier CerezoFabrizio Santoro
Nov 8, 2011·Journal of Chemical Theory and Computation·Wenkel LiangXiaosong Li
Mar 10, 2009·Journal of Chemical Theory and Computation·Vincenzo BaroneFabrizio Santoro
May 1, 2008·Journal of Chemical Theory and Computation·Vincenzo BaroneEmiliano Stendardo
Mar 5, 2016·The Journal of Chemical Physics·Alberto BaiardiVincenzo Barone
Mar 1, 2016·Wiley Interdisciplinary Reviews. Computational Molecular Science·Vincenzo Barone
Jun 5, 1998·Angewandte Chemie·Klaus Müller-Dethlefs, Edward W Schlag

❮ Previous
Next ❯

Citations

Mar 10, 2019·The Journal of Chemical Physics·Alberto BaiardiMarkus Reiher
Nov 7, 2020·Astronomy and Astrophysics·G WenzelL Nahon
Jan 23, 2020·Journal of Chemical Theory and Computation·Juan Felipe Huan Lew-YeeJorge M Del Campo
Dec 23, 2021·Journal of Computational Chemistry·Hector H CorzoHrant P Hratchian

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.