Anion photoelectron spectroscopy and ab initio calculations of the gas phase chloride–carbon monoxide complex: Cl−⋯CO
[Display omitted] ► First experimental photoelectron spectrum of the Cl−⋯CO complex, with stabilisation energy of 0.16±0.01eV. ► New minimum energy structure found for the neutral Cl⋯OC complex from ab initio calculations. ► Ab initio calculations agree with experimental spectrum, best overlap betwe...
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| Published in: | Chemical physics letters Vol. 504; no. 1-3; pp. 13 - 19 |
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| Main Authors: | , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
28-02-2011
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| Online Access: | Get full text |
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| Summary: | [Display omitted]
► First experimental photoelectron spectrum of the Cl−⋯CO complex, with stabilisation energy of 0.16±0.01eV. ► New minimum energy structure found for the neutral Cl⋯OC complex from ab initio calculations. ► Ab initio calculations agree with experimental spectrum, best overlap between anion and neutral van der Waals structures.
The first experimental anion photoelectron spectrum of the chloride–carbon monoxide complex is presented in combination with supporting ab initio calculations at the MP2 level of theory. The calculations reveal a previously unreported minimum for the neutral radical, namely the van der Waals Cl⋯OC linear complex. The experimental spectral feature is assigned to transitions from a Cl−⋯CO bent van der Waals complex to the linear Cl⋯CO neutral van der Waals radical. A stabilisation energy of 0.16±0.01eV is determined from the spectrum which is in line with the predicted cluster binding energies of 3.5kcalmol−1 (0.15eV) for the anion complex. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/j.cplett.2011.01.034 |