The weakly bound dimer water-carbon disulfide is studied by ab initio structure theory and high-resolution infrared spectroscopy. The calculations yield three stable minima in the potential energy surface, all planar. The most stable, isomer 1, was observed previously by microwave spectroscopy. It has C-2v symmetry, an S-O bond, and a linear O-S-C-S backbone. Isomer 2, the next most stable, has not been considered previously by theory or experiment. It also has C-2v symmetry, but with a side-by-side structure. Isomer 3, which is slightly less stable, is side-by-side with one O-H bond pointing toward an S atom. The first gas phase water-CS2 infrared spectra are reported. For isomer 1, H2O-, HDO-, and D2O-CS2 are observed in the CS2 nu(1) + nu(3) region, H2O-CS2 in the H2O nu(2) bend region, and D2O-CS2 in the D2O nu(1) and nu(3) stretch regions. The latter nu(3) spectrum enables an experimental determination of the A rotational parameter, which turns out to be larger than expected. The new isomer 2 is observed by means of a band in the H2O nu(2) region, confirming its C-2v symmetry and calculated structure.

Water–carbon disulfide dimers: observation of a new isomer and ab initio structure theory

Pietropolli Charmet, A.;
2024-01-01

Abstract

The weakly bound dimer water-carbon disulfide is studied by ab initio structure theory and high-resolution infrared spectroscopy. The calculations yield three stable minima in the potential energy surface, all planar. The most stable, isomer 1, was observed previously by microwave spectroscopy. It has C-2v symmetry, an S-O bond, and a linear O-S-C-S backbone. Isomer 2, the next most stable, has not been considered previously by theory or experiment. It also has C-2v symmetry, but with a side-by-side structure. Isomer 3, which is slightly less stable, is side-by-side with one O-H bond pointing toward an S atom. The first gas phase water-CS2 infrared spectra are reported. For isomer 1, H2O-, HDO-, and D2O-CS2 are observed in the CS2 nu(1) + nu(3) region, H2O-CS2 in the H2O nu(2) bend region, and D2O-CS2 in the D2O nu(1) and nu(3) stretch regions. The latter nu(3) spectrum enables an experimental determination of the A rotational parameter, which turns out to be larger than expected. The new isomer 2 is observed by means of a band in the H2O nu(2) region, confirming its C-2v symmetry and calculated structure.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10278/5079701
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