The most stable isomer of H$_2$C$_4$-(OCS)$_2$ van der Waals complex: Theory and experiment agree on a structure with C2 symmetry

A. J. Barclay; A. Pietropolli Charmet; N. Moazzen-Ahmadi

doi:10.1016/j.cplett.2019.136610

paper

The most stable isomer of H $_{2}$ C $_{4}$ -(OCS) $_{2}$ van der Waals complex: Theory and experiment agree on a structure with C2 symmetry

arXiv:1907.05822 · doi:10.1016/j.cplett.2019.136610

Abstract

We report the infrared spectrum of H $_{2}$ C $_{4}$ -(OCS) $_{2}$ trimer in the region of the nu1 fundamental vibration of the OCS monomer. The van der Waals complexes are generated in a supersonic slit-jet apparatus and probed using a rapid-scan tunable diode laser. Both H $_{2}$ C $_{4}$ -(OCS) $_{2}$ and D $_{2}$ C $_{4}$ -(OCS) $_{2}$ are studied. Analysis of their spectra establishes that the trimer has C $_{2}$ point group symmetry. Theoretical calculations performed to find stationary points on the potential energy surface confirm that the observed structure is the most stable form. The experimental rotational parameters are in very good agreement with those computed using double hybrid functionals.

23 pages, 3 figures

The most stable isomer of H2​C4​-(OCS)2​ van der Waals complex: Theory and experiment agree on a structure with C2 symmetry

Abstract

The most stable isomer of H $_{2}$ C $_{4}$ -(OCS) $_{2}$ van der Waals complex: Theory and experiment agree on a structure with C2 symmetry