Browsing by Author "Lane, Joseph R."
Now showing items 11-15 of 27
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Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method
(American Institute of Physics, 2011)We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles ... -
Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes
(American Institute of Physics, 2009)We have optimized the lowest energy structures and calculated interaction energies for the H2O–H2O, H2O–H2S, H2O–NH3, and H2O–PH3 dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated ... -
Identification of the dimethylamine-trimethylamine complex in the gas phase
(American Institute of Physics, 2012)We have identified the dimethylamine-trimethylamine complex (DMA-TMA) at room temperature in the gas phase. The Fourier transform infrared (FTIR) spectrum of DMA-TMA in the NH-stretching fundamental region was obtained by ... -
Identification of the water amidogen radical complex
(American Chemical Society, 2009)The water amidogen radical complex (H2O−NH2) is a reactive intermediate in the atmospheric oxidation of ammonia by a hydroxyl radical. In the present study, we identify for the first time the H2O−NH2 complex using matrix ... -
Intramolecular OH∙∙∙π interactions in alkenols and alkynols
(Royal Society of Chemistry, 2011)The vibrational overtone spectra of propargyl alcohol (prop-2-yn-1-ol, PA), allyl alcohol (prop-2-en-1-ol, AA), propargyl carbinol (but-3-yn-1-ol, PC) and allyl carbinol (but-3-en-1-ol, AC) were recorded with intracavity ...
