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The structures of some dimers of carbon monoxide—an infrared matrix isolation spectroscopic and ab initio molecular orbital study

✍ Scribed by L.M. Nxumalo; E.K. Ngidi; T.A. Ford

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
178 KB
Volume
786
Category
Article
ISSN
0022-2860

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✦ Synopsis

Using the proposed gas-phase structures of the dimer of carbon monoxide as guides, ab initio molecular orbital calculations have been carried out on this species in order to determine its probable structure in cryogenic matrices, and the vibrational spectrum of that preferred structure. The Fourier transform infrared spectra of carbon monoxide trapped in argon and nitrogen matrices have been recorded, and the observed spectra interpreted on the basis of the results of the theoretical calculations.

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Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide—water dimers. An ab initio molecular orbital study
✍ O. Mó; M. Yáñez; I. Rozas; J. Elguero 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 686 KB

High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o