Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions.

J Phys Chem Lett

Department of Chemistry, Washington University in St. Louis, 1 Brookings Drive, St. Louis, Missouri 63132, United States.

Published: October 2021

The importance of including long-range electron-molecule interactions in treatments of photodetachment and/or photoionization is demonstrated. A combined experimental and computational study of CN detachment is presented in which near threshold anisotropy parameters (β) are measured via photoelectron imaging. Calculated β values, based on an EOM-IP-CCSD/aug-cc-pVTZ Dyson orbital, are obtained using free-particle and point dipole models. The results demonstrate the influence of the molecular dipole moment in the detachment process and provide an explanation of the recently reported near threshold behavior of the overall photodetachment cross section in CN detachment.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpclett.1c02882DOI Listing

Publication Analysis

Top Keywords

role electron-dipole
4
electron-dipole interaction
4
interaction photodetachment
4
photodetachment angular
4
angular distributions
4
distributions including
4
including long-range
4
long-range electron-molecule
4
electron-molecule interactions
4
interactions treatments
4

Similar Publications

Photoelectron angular distributions (PADs) in SO photodetachment using linearly polarized 355 nm (3.49 eV), 532 nm (2.33 eV), and 611 nm (2.

View Article and Find Full Text PDF

Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions.

J Phys Chem Lett

October 2021

Department of Chemistry, Washington University in St. Louis, 1 Brookings Drive, St. Louis, Missouri 63132, United States.

The importance of including long-range electron-molecule interactions in treatments of photodetachment and/or photoionization is demonstrated. A combined experimental and computational study of CN detachment is presented in which near threshold anisotropy parameters (β) are measured via photoelectron imaging. Calculated β values, based on an EOM-IP-CCSD/aug-cc-pVTZ Dyson orbital, are obtained using free-particle and point dipole models.

View Article and Find Full Text PDF

The study of the L- and D-amino acid properties in proteins and peptides has attracted considerable attention in recent years, as the replacement of even one L-amino acid by its D-analogue due to aging of the body is resulted in a number of pathological conditions, including Alzheimer's and Parkinson's diseases. A recent trend is using short model systems to study the peculiarities of proteins with D-amino acids. In this report, the comparison of the excited states quenching of L- and D-tryptophan (Trp) in a model donor-acceptor dyad with ()- and ()-ketoprofen (KP-Trp) was carried out by photochemically induced dynamic nuclear polarization (CIDNP) and fluorescence spectroscopy.

View Article and Find Full Text PDF

Microwave heating is widely used to accelerate the organic synthesis reaction. However, the role of the nonthermal microwave effect in the chemical reaction has not yet been well characterized. The microwave heating processes of an ethanol-hexane mixed solution were investigated using in situ microwave irradiation nuclear magnetic resonance spectroscopy and molecular dynamics (MD) simulation.

View Article and Find Full Text PDF

Variation of the electronic dipole polarizability on the reaction path.

J Mol Model

October 2013

Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland.

The reaction force and the electronic flux, first proposed by Toro-Labbé et al. (J Phys Chem A 103:4398, 1999) have been expressed by the existing conceptual DFT apparatus. The critical points (extremes) of the chemical potential, global hardness and softness have been identified by means of the existing and computable energy derivatives: the Hellman-Feynman force, nuclear reactivity and nuclear stiffness.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!