DOI: 10.1063/1.479964. Electronic isomers in [(CO2)nROH]− cluster anions. II. <i>Ab initio</i> calculations

Electronic isomers in [(CO2)nROH]− cluster anions. II. Ab initio calculations

10.1063/1.479964

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Ab initio MO calculations have been performed for the [(CO2)nROH]− (R=H and CH3) anions with n=1 and 2. Three stable structures are found for [(CO2)H2O]−, and two structures for [(CO2)CH3OH]−. All the [(CO2)ROH]− structures are characterized by the charge localization on the CO2 moiety, which interacts with ROH through an O–H⋯O linkage. It is also revealed that the addition of ROH to CO2− leads to the formation of a potential barrier against autodetachment higher than that of a bare CO2−, which results in the increasing stability of [(CO2)ROH]− species. For n=2 the calculations predict the existence of two types of isomers having different degrees of the excess electron localization: CO2−⋅ROH(CO2) and C2O4−⋅ROH isomers. These “electronic isomers” are calculated to be close in energy, while their calculated vertical detachment energies (VDEs) differ by more than 1 eV. The ab initio results are discussed in comparison with recent experimental ones derived from photoelectron spectra of [(CO2)nROH]−.

Bibliography

Saeki, M., Tsukuda, T., Iwata, S., & Nagata, T. (1999). Electronic isomers in [(CO2)nROH]â cluster anions. II. Ab initio calculations. The Journal of Chemical Physics, 111(14), 6333â6344.

Authors 4

Morihisa Saeki (first)
Tatsuya Tsukuda (additional)
Suehiro Iwata (additional)
Takashi Nagata (additional)

References 23 Referenced 34

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:37 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 9:20 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 7:58 p.m.)
Issued	25 years, 10 months ago (Oct. 8, 1999)
Published	25 years, 10 months ago (Oct. 8, 1999)
Published Print	25 years, 10 months ago (Oct. 8, 1999)

Funders 0

None

BibTeX

@article{Saeki_1999, title={Electronic isomers in [(CO2)nROH]− cluster anions. II. Ab initio calculations}, volume={111}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.479964}, DOI={10.1063/1.479964}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Saeki, Morihisa and Tsukuda, Tatsuya and Iwata, Suehiro and Nagata, Takashi}, year={1999}, month=oct, pages={6333–6344} }

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  "abstract": "<jats:p>Ab initio MO calculations have been performed for the [(CO2)nROH]\u2212 (R=H and CH3) anions with n=1 and 2. Three stable structures are found for [(CO2)H2O]\u2212, and two structures for [(CO2)CH3OH]\u2212. All the [(CO2)ROH]\u2212 structures are characterized by the charge localization on the CO2 moiety, which interacts with ROH through an O\u2013H\u22efO linkage. It is also revealed that the addition of ROH to CO2\u2212 leads to the formation of a potential barrier against autodetachment higher than that of a bare CO2\u2212, which results in the increasing stability of [(CO2)ROH]\u2212 species. For n=2 the calculations predict the existence of two types of isomers having different degrees of the excess electron localization: CO2\u2212\u22c5ROH(CO2) and C2O4\u2212\u22c5ROH isomers. These \u201celectronic isomers\u201d are calculated to be close in energy, while their calculated vertical detachment energies (VDEs) differ by more than 1 eV. The ab initio results are discussed in comparison with recent experimental ones derived from photoelectron spectra of [(CO2)nROH]\u2212.</jats:p>",
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