Browsing by Author "Kjaergaard, Henrik G."

Now showing items 1-5 of 14

  • Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole

    Miller, Benjamin J.; Du, Lin; Steel, Thomas J.; Paul, Allanah J.; Södergren, A. Helena; Lane, Joseph R.; Henry, Bryan R.; Kjaergaard, Henrik G. (American Chemical Society, 2012)
    Vibrational spectra of vapor-phase dimethylamine (DMA) and pyrrole have been recorded in the 1000 to 13000 cm–1 region using long path conventional spectroscopy techniques. We have focused on the absolute intensities of ...
  • Are bond critical points really critical for hydrogen bonding?

    Lane, Joseph R.; Contreras-García, Julia; Piquemal, Jean-Philip; Miller, Benjamin J.; Kjaergaard, Henrik G. (American Chemical Society, 2013)
    Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its stringent criteria controversially exclude some systems that otherwise appear to exhibit weak hydrogen bonds. We show that a ...
  • Calculated spectroscopy and atmospheric photodissociation of phosphoric acid

    Yekutiel, Mivsam; Lane, Joseph R.; Gupta, Priyanka; Kjaergaard, Henrik G. (American Chemical Society, 2010)
    Detection of phosphine (PH₃) gas in the upper troposphere suggests that the biogeochemical P cycle also includes an atmospheric component that consists of volatile phosphorus-containing molecules. A reasonable end product ...
  • A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants

    Kurten, Theo; Lane, Joseph R.; Jørgensen, Solvejg; Kjaergaard, Henrik G. (American Chemical Society, 2011)
    We have studied the oxidation of SO₂ to SO₃ by four peroxyradicals and two carbonyl oxides (Criegee intermediates) using both density functional theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. ...
  • Computational vibrational and electronic spectroscopy of the water nitric oxide complex

    Salmi, Teemu; Runeberg, Nino; Halonen, Lauri; Lane, Joseph R.; Kjaergaard, Henrik G. (American Chemical Society, 2010)
    The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H₂O−NO complex: two from both symmetries ²A′ and ²A′′. We use the coupled cluster method with correlation ...