Heterodyne-detected vibrational sum frequency generation spectroscopy was applied to the water surface for measuring the imaginary part of second-order nonlinear susceptibility (Im χ((2))) spectrum in the bend frequency region for the first time. The observed Im χ((2)) spectrum shows an overall positive band around 1650 cm(-1), contradicting former theoretical predictions. We further found that the Im χ((2)) spectrum of NaI aqueous solution exhibits an even larger positive band, which is apparently contrary to the flip-flop orientation of surface water. These unexpected observations are elucidated by calculating quadrupole contributions beyond the conventional dipole approximation. It is indicated that the Im χ((2)) spectrum in the bend region has a large quadrupole contribution from the bulk water.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.6b00657 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Investigation of the molecular structure of CHBP, biological activities and SARS-CoV-2 protein binding interaction by molecular and biomolecular spectroscopy approaches.
Spectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
The objective of this investigation is to learn more about the structural, electrical, spectroscopic, and physiochemical characteristics of biologically active cyano-4'-hydroxybiphenyl (CHBP). The title molecule's optimized conformational analysis was computed using the DFT/B3LYP/6-311++G (d, p) level of theory. The observed wavenumbers were compared with theoretical FT-IR and FT-Raman spectra.
View Article and Find Full Text PDFVacuum ultraviolet photochemistry of sulfuric acid vapor: a combined experimental and theoretical study.
Phys Chem Chem Phys
January 2022
Synchrotron SOLEIL, L'Orme des Merisiers, St. Aubin BP 48, 91192 Gif sur Yvette, France.
Article Synopsis
- The study investigates the vacuum ultraviolet (VUV) photoionization of sulfuric acid (HSO) using advanced synchrotron radiation methods, focusing on the 11-14 eV energy range.
- Researchers measured the adiabatic ionization energy of HSO to be 11.684 ± 0.006 eV and identified three electronic states: XA, AA, and BA.
- As photon energy increases, HSO cations dissociate into HSO and OH fragments, with their dissociation energy recorded at 13.498 ± 0.007 eV; enthalpies of formation for the molecules involved were also determined.
Electronic spectroscopy of the ÃA/ÃA-X̃A transitions of jet-cooled calcium ethoxide radicals: Vibronic structure of alkaline earth monoalkoxide radicals of C symmetry.
J Chem Phys
July 2021
Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, USA.
Laser-induced fluorescence/dispersed fluorescence (LIF/DF) and cavity ring-down spectra of the ÃA/ÃA-X̃A electronic transition of the calcium ethoxide (CaOCH) radical have been obtained under jet-cooled conditions. An essentially constant Ã-Ã energy separation for different vibronic levels is observed in the LIF spectrum, which is attributed to both the spin-orbit (SO) interaction and non-relativistic effects. Electronic transition energies, vibrational frequencies, and spin-vibrational eigenfunctions calculated using the coupled-cluster method, along with results from previous complete active space self-consistent field calculations, have been used to predict the vibronic energy level structure and simulate the recorded LIF/DF spectra.
View Article and Find Full Text PDFJudging emotions in lexical-prosodic congruent and incongruent speech stimuli by adolescents in the autism spectrum.
Folia Phoniatr Logop
October 2016
Department of Communication Disorders, Sackler Faculty of Medicine, Tel Aviv University, Tel Aviv, Israel.
Objective: The purpose of the present study was to assess how adolescents with autism who vary in the severity of autistic characteristics judge the emotional state of the speaker when lexical and prosodic information is congruent or incongruent.
Participants: Eighty participants, 24 autistic and 56 typically developing (TD) subjects participated: (a) 11 autistic adolescents between 9.5 and 16.
Dynamics of a polyelectrolyte in simple shear flow.
J Chem Phys
December 2013
Department of Physics, Indian Institute of Technology Madras, Chennai 600 036, India.
The configurational dynamics of a polyelectrolyte (PE), subjected to a simple shear flow, is studied using Brownian dynamics (BD) and Dissipative Particle Dynamics (DPD) simulations of a bead-spring model with explicit counterions. We explore the effect of counterion condensation on the tumbling and extension of PEs by varying the shear rates for a range of values of the electrostatic coupling parameter A (which is defined as the ratio of the Bjerrum length to the size of the monomer). In all cases, the power spectrum of Rs(t) (which characterizes the projected length of the PE in the flow direction as a function of time) exhibits a power law decay at high frequencies, similar to that for a dumbbell in shear flow.
View Article and Find Full Text PDFWant 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!