Nonadiabatic electron wavepacket dynamics behind molecular autoionization

The Journal of Chemical Physics
Takahide Matsuoka, Kazuo Takatsuka

Abstract

A theoretical method for real-time dynamics of nonadiabatic reorganization of electronic configurations in molecules is developed, with dual aim that the intramolecular electron dynamics can be probed by means of direct and/or indirect photoionizations and that the physical origins behind photoionization signals attained in the time domain can be identified in terms of the language of time-dependent quantum chemistry. In doing so, we first formulate and implement a new computational scheme for nonadiabatic electron dynamics associated with molecular ionization, which well fits in the general theory of nonadiabatic electron dynamics. In this method, the total nonadiabatic electron wavepackets are propagated in time directly with complex natural orbitals without referring to Hartree-Fock molecular orbitals, and the amount of electron flux from a molecular region leading to ionization is evaluated in terms of the relevant complex natural orbitals. In the second half of this paper, we apply the method to electron dynamics in the elementary processes consisting of the Auger decay to demonstrate the methodological significance. An illustrative example is taken from an Auger decay starting from the 2a1 orbital hole-state of H2O+. The ...Continue Reading

References

Oct 1, 1987·Physical Review A: General Physics·S YabushitaT N Rescigno
Apr 20, 2005·The Journal of Chemical Physics·Michiko Amano, Kazuo Takatsuka
Aug 13, 2005·The Journal of Chemical Physics·Alexander I KuleffLorenz S Cederbaum
Feb 18, 2006·The Journal of Chemical Physics·Osamu TakahashiLars G M Pettersson
Dec 6, 2006·The Journal of Chemical Physics·Imke B Müller, Lorenz S Cederbaum
Feb 1, 2008·Physical Review Letters·Akiyoshi HishikawaEiji J Takahashi
Apr 25, 2008·The Journal of Chemical Physics·Takehiro Yonehara, Kazuo Takatsuka
Apr 8, 2010·The Journal of Chemical Physics·Yasuki ArasakiVincent McKoy
Jan 15, 2011·Physical Review Letters·Nicolas SisouratLorenz S Cederbaum
Dec 11, 2014·Journal of the American Chemical Society·Petr SlavíčekNikolai V Kryzhevoi
Sep 10, 2015·The Journal of Physical Chemistry. a·Pascal Krause, H Bernhard Schlegel
Nov 18, 2015·Journal of Chemical Theory and Computation·Triet S Nguyen, John Parkhill
Nov 26, 2015·Science Advances·Tomoya OkinoKatsumi Midorikawa
Dec 30, 2015·The Journal of Physical Chemistry Letters·Petr SlavicekBernd Winter
Nov 4, 2017·Science·M IsingerA L'Huillier

❮ Previous
Next ❯

Citations

Mar 10, 2021·The Journal of Chemical Physics·Kazuo Takatsuka, Yasuki Arasaki
May 5, 2021·The Journal of Chemical Physics·Kota Hanasaki, Kazuo Takatsuka

❮ 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.