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We present results of quantum structure calculations aimed at demonstrating the possible existence of dipole-bound states (DBS) for the anion , a species already detected in the Interstellar medium (ISM). The positive demonstration of DBS existence using ab initio studies is an important step toward elucidating possible pathways for the formation of the more tightly bound valence bound states (VBS) in environments where free electrons from starlight ionization processes are known to be available to interact with the radical partner of the title molecule. Our current calculations show that such excited DBS states can exist in , in agreement with what we had previously found for the smallercyanopolyyne in the series: the anion. This system has a very weakly bound anion with binding energies of about 3 and 9 cm for the and DBS, respectively.
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http://dx.doi.org/10.1002/cphc.202300248 | DOI Listing |
Nanophotonics
April 2024
Department of Electrical and Computer Engineering, Vanderbilt University, Nashville, TN, 37235, USA.
The significance of bound states in the continuum (BICs) lies in their potential for theoretically infinite quality factors. However, their actual quality factors are limited by imperfections in fabrication, which lead to coupling with the radiation continuum. In this study, we present a novel approach to address this issue by introducing a merging BIC regime based on a Lieb lattice.
View Article and Find Full Text PDFChemphyschem
December 2024
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India.
The cellular environment plays a significant role in low energy electron-mediated radiation damage to genetic materials. In this study, we have modeled the effect of the bulk medium on electron attachment to nucleobases in diethylene glycol (DEG) using uracil as a test case, in accordance with recent experimental work on the observation of dissociative quasi-free electron attachment to nucleoside via excited anion radical in solution (in DEG). Our EOM-CCSD-based quantum mechanical/molecular mechanical (QM/MM) simulations indicate that the electron scavenging by uracil in DEG is much slower than that observed in the aqueous medium due to its viscosity.
View Article and Find Full Text PDFJ Chem Phys
August 2024
INFIQC: Instituto de Investigaciones en Fisicoquímica de Córdoba (CONICET - UNC) - Haya de la Torre y Medina Allende, Ciudad Universitaria, X5000HUA Córdoba, Argentina.
Dipole-bound states in anions exist when a polar neutral core binds an electron in a diffuse orbital through charge-dipole interaction. Electronically excited polar neutral cores can also bind an electron in a diffuse orbital to form Core-Excited Dipole-Bound States (CE-DBSs), which are difficult to observe because they usually lie above the electron detachment threshold, leading to very short lifetimes and, thus, unstructured transitions. We report here the photodetachment spectroscopy of cryogenically cooled acetylacetonate anion (C5H7O2-) recorded by detecting the neutral radical produced upon photodetachment and the infrared spectroscopy in He-nanodroplets.
View Article and Find Full Text PDFJ Phys Chem Lett
August 2024
Department of Chemistry, KAIST, Daejeon 34141, Republic of Korea.
State-specific dynamics of the dipole-bound state (DBS) of the cryogenically cooled deprotonated 4,4'-biphenol anion have been investigated by picosecond time-resolved pump-probe spectroscopy. For DBS vibrational states below the electron-detachment threshold, the relaxation rate is slow to give a lifetime (τ) longer than ∼5 ns, and it is attributed to the nonvalence-to-valence orbital transformation. For the DBS resonances above the detachment threshold, however, the lifetime decreases with the activation of autodetachment, whereas the otherwise zeroth DBS modes seem to be randomized by intramolecular vibrational energy redistribution (IVR), as manifested in the biexponential transients.
View Article and Find Full Text PDFRev Sci Instrum
July 2024
School of Chemistry, University of East Anglia, Norwich NR4 7TJ, United Kingdom.
Molecular anions are appealing targets for study because, compared with their neutral and cationic counterparts, they can be probed with conventional laboratory lasers without the need for multiphoton ionization schemes, and they provide spectroscopic details on the corresponding neutral molecules. Here, we describe a section of a modular instrument designed to perform high-throughput photoelectron and photodetachment spectroscopy of gas-phase anions, with future provision for time-resolved and isomer-selective spectroscopy. The instrument framework allows for the incorporation and adaptation of several ion sources, as demonstrated here with plasma (electric) discharge sources providing variable hard to soft ion generation conditions.
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