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H2O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum.
J Chem Phys
January 2025
Department of Chemistry, New York University, New York, New York 10003, USA.
The water trimer, as the smallest water cluster in which the three-body interactions can manifest, is arguably the most important hydrogen-bonded trimer. Accurate, fully coupled quantum treatment of its excited intermolecular vibrations has long been an elusive goal. Here, we present the methodology that for the first time allows rigorous twelve-dimensional (12D) quantum calculation of the intermolecular vibration-tunneling eigenstates of the water trimer, with the monomers treated as rigid.
View Article and Find Full Text PDFThe Far-Infrared Absorption Spectrum of HDO: Experimental Line Positions, Accurate Empirical Energy Levels, and a Recommended Line List.
Molecules
November 2024
University Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France.
The far-infrared absorption spectrum of monodeuterated water vapor, HDO, is analyzed using three high-sensitivity absorption spectra recorded by high-resolution Fourier transform spectroscopy at the SOLEIL synchrotron facility. The gas sample was obtained using a 1:1 mixture of HO and DO leading to a HDO abundance close to 50%. The room temperature spectra recorded in the 50-720 cm range cover most of the rotational band.
View Article and Find Full Text PDFQuantitative analysis of branched high-density polyethylene content using far-infrared spectroscopy.
Spectrochim Acta A Mol Biomol Spectrosc
November 2024
Graduate School of Human Development and Environment, Kobe University, 3-11 Tsurukabuto, Nada, Kobe, Hyogo 657-8501, Japan. Electronic address:
This study describes a simple method for estimating the content of branched high-density polyethylene using spectroscopy including the terahertz region. Herein, we prepared samples by blending high-density polyethylene with a blend ratio of 0 %-100 % of branched and linear polyethylene. Then, the terahertz absorption spectra of these samples were recorded from 600 to 50 cm (18-1.
View Article and Find Full Text PDFDeveloping an Analysis Procedure and Dispersion Model for Pristine and W-Doped VO Thin Films Using Density Functional Theory and Spectroscopic Ellipsometry.
ACS Appl Mater Interfaces
December 2024
Institut National de la Recherche Scientifique Centre Énergie Matériaux et Télécommunications, 1650 Boulevard Lionel-Boulet, Varennes J3X 1P7, Canada.
Vanadium dioxide (VO) and its unique phase transition from semiconductor to metal near room temperature ( = 68 °C) offer significant potential for applications in smart materials and advanced technologies. This transition is accompanied by a drastic modulation of VO's optical properties in the near- and far-infrared regions. Tungsten (W) has been successfully used as a dopant to lower the transition to room temperature.
View Article and Find Full Text PDFAlternative Plasmonic Materials for Fluorescence Enhancement.
J Phys Chem C Nanomater Interfaces
October 2024
Nanophotonics and Metrology Laboratory (NAM), Swiss Federal Institute of Technology Lausanne (EPFL), Lausanne 1015, Switzerland.
Noble metals such as gold and silver have been used extensively for a range of plasmonic applications, including enhancing the fluorescence rate of a dye molecule, as evidenced by numerous experiments over the past two decades. Recently, a variety of doped semiconductors have been proposed as alternative plasmonic materials, exhibiting plasmonic resonances from ultraviolet to far-infrared. In this work, we investigate the suitability of these alternative materials for enhancing the fluorescence of a molecule.
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