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A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics.
J Chem Phys
November 2024
Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, Yokohama, Kanagawa 236-0027, Japan.
Several N-heterocyclic carbenes (NHCs) are experimentally observed upon the addition of muonium (Mu), and the hyperfine coupling constants (HFCCs) of muon are measured. Theoretical investigation of Mu has been challenging due to significant quantum effects. Herein, we performed an ab initio path integral molecular dynamics (PIMD) simulation, which accurately considers multi-dimensional quantum effects, to theoretically investigate muoniated 1,3-dihydro-2H-imidazole-2-ylidene (Mu-IY).
View Article and Find Full Text PDFA path integral molecular dynamics study on the muoniated xanthene-thione molecule.
J Chem Phys
September 2023
Graduate School of Nanobioscience, Yokohama City University, Yokohama, Japan.
A positive Mu is a useful tool for investigating the spin density of radical species. The theoretical estimation of its behavior in a molecule requires the inclusion of a quantum effect due to the small mass of muonium. Herein, we performed ab initio a path integral molecular dynamics (PIMD) simulation, which accurately included a multi-dimensional quantum effect, for muoniated 9H-xanthene-9-thione (μXT).
View Article and Find Full Text PDFNuclear wave-packet-propagation-based study of the electron-coupled, proton-transfer process in the charge-transfer state of FHCl exhibiting three electronic states in full-dimensional space.
J Chem Phys
January 2023
Department of Chemistry, Gangneung-Wonju National University, Gangneung, Gangwon-do 25457, Republic of Korea.
The charge-transfer (CT) excited state of FHCl (FH-Cl), generated by the photodetachment of an electron from its precursor anion (FHCl) by a photon energy of ∼9.5 eV, is a realistic prototype of two bidirectional-coupled reaction pathways, namely the proton-transfer (PT) and electron-transfer (ET) channels, that produce F + HCl and FH + Cl combinations, respectively. The early-time dynamics of the CT was studied via the time-dependent propagations of nuclear wave packets comprising three nonadiabatically coupled electronic states defined within a three-dimensional space.
View Article and Find Full Text PDFDynamics and local environment of an aromatic counterion bound to di-chain cationic surfactant bilayers studied by avoided level crossing muon spin resonance: evidence for counterion condensation.
Phys Chem Chem Phys
November 2021
Centre for Molecular and Materials Science, TRIUMF, Vancouver, Canada.
Avoided level crossing muon spin resonance (ALC-μSR) has been used to study the reorientational dynamics of muon-spin-labelled 2,4,6-trimethylbenzoate (246TMB) counterions and their interaction with DODMAC (dioctadecyldimethylammonium chloride) bilayers in the L and L liquid crystalline states. The muoniated radical anion formed by the addition of muonium to the secondary carbons of the aromatic ring of 246TMB is used as a local spin probe. The muon and methylene proton hyperfine parameters and the electron spin relaxation rate () of the muoniated spin probe were determined as a function of temperature by modelling the ALC-μSR spectra with Monte Carlo numerical simulations.
View Article and Find Full Text PDFLocal Electronic Structure and Dynamics of Muon-Polaron Complexes in Fe_{2}O_{3}.
Phys Rev Lett
January 2021
Department of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.
We perform detailed muon spin rotation (μSR) measurements in the classic antiferromagnet Fe_{2}O_{3} and explain the spectra by considering dynamic population and dissociation of charge-neutral muon-polaron complexes. We show that charge-neutral muon states in Fe_{2}O_{3}, despite lacking the signatures typical of charge-neutral muonium centers in nonmagnetic materials, have a significant impact on the measured μSR frequencies and relaxation rates. Our identification of such polaronic muon centers in Fe_{2}O_{3} suggests that isolated hydrogen (H) impurities form analogous complexes, and that H interstitials may be a source of charge carrier density in Fe_{2}O_{3}.
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