More Like this

1. Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be 2 H 2 , Mg 2 H 2 , Ca 2 H 2 , Sr 2 H 2 , and Ba 2 H 2 . Proposals for Observations

   https://doi.org/10.1021/acs.inorgchem.0c01651  

   Narendrapurapu, Beulah S. ; Bowman, Michael C. ; Xie, Yaoming ; Schaefer, Henry F. ; Tkachenko, Nikolay V. ; Boldyrev, Alexander I. ; Li, Guoliang ( August 2020 , Inorganic Chemistry)
2. Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H 2 S) 2 and H 2 O/H 2 S

   https://doi.org/10.1002/jcc.25578  

   Dreux, Katelyn M. ; Tschumper, Gregory S. ( October 2018 , Journal of Computational Chemistry)

   The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H₂S)₂and H₂O/H₂S. Anharmonic vibrational frequencies have also been computed with second‐order vibrational perturbation theory (VPT2). As such, the fundamental frequencies, overtones, and combination bands reported in this study should also provide a useful road map for future spectroscopic studies of the simple but important heterogeneous H₂O/H₂S dimer in which the hydrogen bond donor and acceptor can interchange, leading to two unique minima with very similar energies. Near the CCSD(T) complete basis set limit, the HOH⋯SH₂configuration (H₂O donor) lies only 0.2 kcal mol⁻¹below the HSH⋯OH₂structure (H₂S donor). When the zero‐point vibrational energy is included, however, the latter configuration becomes slightly lower in energy than the former by <0.1 kcal mol⁻¹. © 2018 Wiley Periodicals, Inc.

    

   more » « less
3. The non-covalently bound SO⋯H 2 O system, including an interpretation of the differences between SO⋯H 2 O and O 2 ⋯H 2 O

   https://doi.org/10.1039/C8CP05749D  

   Misiewicz, Jonathon P. ; Noonan, Julia A. ; Turney, Justin M. ; Schaefer, Henry F. ( November 2018 , Physical Chemistry Chemical Physics)

   Despite the interest in sulfur monoxide (SO) among astrochemists, spectroscopists, inorganic chemists, and organic chemists, its interaction with water remains largely unexplored. We report the first high level theoretical geometries for the two minimum energy complexes formed by sulfur monoxide and water, and we report energies using basis sets as large as aug-cc-pV(Q+d)Z and correlation effects through perturbative quadruple excitations. One structure of SO⋯H 2 O is hydrogen bonded and the other chalcogen bonded. The hydrogen bonded complex has an electronic energy of −2.71 kcal mol −1 and a zero kelvin enthalpy of −1.67 kcal mol −1 , while the chalcogen bonded complex has an electronic energy of −2.64 kcal mol −1 and a zero kelvin enthalpy of −2.00 kcal mol −1 . We also report the transition state between the two structures, which lies below the SO⋯H 2 O dissociation limit, with an electronic energy of −1.26 kcal mol −1 and an enthalpy of −0.81 kcal mol −1 . These features are much sharper than for the isovalent complex of O 2 and H 2 O, which only possesses one weakly bound minimum, so we further analyze the structures with open-shell SAPT0. We find that the interactions between O 2 and H 2 O are uniformly weak, but the SO⋯H 2 O complex surface is governed by the superior polarity and polarizability of SO, as well as the diffuse electron density provided by sulfur's extra valence shell. 

   more » « less
4. VUV Photoionization Cross Sections of HO 2 , H 2 O 2 , and H 2 CO

   https://doi.org/10.1021/jp508942a  

   Dodson, Leah G. ; Shen, Linhan ; Savee, John D. ; Eddingsaas, Nathan C. ; Welz, Oliver ; Taatjes, Craig A. ; Osborn, David L. ; Sander, Stanley P. ; Okumura, Mitchio ( February 2015 , The Journal of Physical Chemistry A)
5. A theoretical simulation of the resonant Raman spectroscopy of the H 2 O⋯Cl 2 and H 2 O⋯Br 2 halogen-bonded complexes

   https://doi.org/10.1063/1.4940778  

   Franklin-Mergarejo, Ricardo ; Rubayo-Soneira, Jesús ; Halberstadt, Nadine ; Janda, Kenneth C. ; Apkarian, V. Ara ( February 2016 , The Journal of Chemical Physics)