Microwave-Based Structure and Four-Simensional Morphed Intermolecular Potential for HI-CO2
Wolfgang Jabs, Fabrice Willaert, Blake McElmurry, Luis Rivera-Rivera, Raffaele Montuoro, R R. Lucchese, J W. Bevan, R D. Suenram
Microwave spectra of the four isotopomers, HI-12C16O2, HI-12C18O2, HI-12C18O16O, and HI-12C16O18O have been recorded using pulsed-nozzle Fourier-transform microwave spectroscopy. In the last two isotopomers, the heavy oxygen atom tilted toward and away from the HI moiety, respectively. Only btype Ka=1 0 transitions were observed. Spectral analysis provided molecular parameters including rotational, centrifugal distortion and quadrupole constants for each isotopomer. Then, a four-dimensional intermolecular energy surface of HI-CO2 complex was generated morphing the results of ab initio calculations to reproduce the experimental data. The morphed potential of HI-12C16O2 had two equivalent global minima with a well depth of 457(14) cm-1 characterized by a planar quasi T-shaped structure with the hydrogen atom tilted toward the CO2 moiety, separated by a barrier of 181(17) cm-1. Also, a secondary minimum is present with a well depth of 405(14) cm-1 with a planar quasi T-shaped structurewith the hydrogen atom tilted away from the CO2 moiety. The ground state structure of HI-12C16O2 was determined to have a planar quasi T-shaped geometry with R = 3.7717(1) , qOCI = 82.30(1) , qCIH = 71.55(1) . The morphed potential obtained is now available for future studies of the dynamics of photoinitiated reactions of this complex.
Journal of Physical Chemistry A
carbon dioxide, hydrogen iodide, intermolecular forces, microwave spectroscopy, van der Waals
, Willaert, F.
, McElmurry, B.
, Rivera-Rivera, L.
, Montuoro, R.
, Lucchese, R.
, Bevan, J.
and Suenram, R.
Microwave-Based Structure and Four-Simensional Morphed Intermolecular Potential for HI-CO<sub>2</sub>, Journal of Physical Chemistry A
(Accessed December 2, 2023)