Gibbs energy of complex formation–combining infrared spectroscopy and vibrational theory

AS Hansen, E Vogt, HG Kjaergaard - International Reviews in …, 2019 - Taylor & Francis
Formation and growth of atmospheric aerosols are governed by the Gibbs energy of
complex formation (Δ G⦵). A number of hydrogen bound bimolecular complexes in the gas …

Transfer learning to CCSD (T): Accurate anharmonic frequencies from machine learning models

S Kaser, ED Boittier, M Upadhyay… - Journal of Chemical …, 2021 - ACS Publications
The calculation of the anharmonic modes of small-to medium-sized molecules for assigning
experimentally measured frequencies to the corresponding type of molecular motions is …

Overtone spectroscopy of molecular complexes containing small polyatomic molecules

M Herman, T Földes, K Didriche, C Lauzin… - … Reviews in Physical …, 2016 - Taylor & Francis
The literature on the high-resolution spectroscopic investigation of molecular complexes
containing small polyatomic species excited in their vibrational overtones is reviewed. They …

Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer

CV Jensen, HG Kjaergaard - The Journal of Physical Chemistry A, 2023 - ACS Publications
We have detected the tert-butyl hydroperoxide dimer,(t-BuOOH) 2, in the gas phase at room
temperature using conventional FTIR techniques. The dimer is identified by an asymmetric …

Mechanism and kinetics of the reaction of the Criegee intermediate CH 2 OO with acetic acid studied using a step-scan Fourier-transform IR spectrometer

B Behera, K Takahashi, YP Lee - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Acetic acid, CH3C (O) OH, plays an important role in the acidity of the troposphere. The
reactions of Criegee intermediates with CH3C (O) OH have been proposed to be a potential …

Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

S Oswald, MA Suhm - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
An experimental benchmark data base on rotational constants, vibrational properties and
energy differences for weakly and more strongly hydrogen-bonded complexes and their …

ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies

SF Alavi, Y Chen, YF Hou, F Ge, P Zheng… - The Journal of …, 2025 - ACS Publications
Calculating anharmonic vibrational modes of molecules for interpreting experimental
spectra is one of the most interesting challenges of contemporary computational chemistry …

[HTML][HTML] Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy

KAE Meyer, MA Suhm - The Journal of Chemical Physics, 2018 - pubs.aip.org
The jet-cooled band positions of the C= O stretching vibrations in the three hetero dimers
composed of formic, acetic, and pivalic acid have been determined. Resonance patterns in …

Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration

SH Yazdabadi, D Mihrin, KL Feilberg… - The Journal of Chemical …, 2024 - pubs.aip.org
The strong tendency for self-aggregation together with an intriguing mechanism for the
microhydration of monoethanolamine (MEA) have been explored by low-temperature far …

Dimerization of carboxylic acids: an equation of state approach

I Tsivintzelis, GM Kontogeorgis… - The Journal of Physical …, 2017 - ACS Publications
The association term of the nonrandom hydrogen bonding theory, which is an equation of
state model, is extended to describe the dimerization of carboxylic acids in binary mixtures …