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.
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http://dx.doi.org/10.1021/acs.jpclett.1c02882 | DOI Listing |
Phys Chem Chem Phys
October 2022
Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721, USA.
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 PDFJ 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 PDFInt J Mol Sci
June 2021
Voevodsky Institute of Chemical Kinetics and Combustion, 630090 Novosibirsk, Russia.
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 PDFJ Phys Chem B
October 2020
Graduate School of Engineering, Yokohama National University, Yokohama 240-8501, Japan.
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 PDFJ 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.
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