Anion Photoelectron Spectroscopy and CASSCF/CASPT2/RASSI Study of Lan (n = 1, 3–7)

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2015
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Ivanov, Alexander S.
Zhang, Xinxing
Wang, Haopeng
Boldyrev, Alexander I.
Bowen, Kit H.
Černušák, Ivan
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We present a combined experimental and theoretical study of small lanthanum clusters. The experimental photoelectron spectra of Lan– (n = 1, 3–7) were obtained using negative ion photoelectron spectroscopy. Electron affinities for these clusters were found to be in a range of 0.49 eV (La) to 1.5 eV (La7). Our computational tour de force in exploring the electronic structure and its consequences for the lanthanum atom and its anion as well as for lanthanum trimer and its anion shows the multiconfigurational method and large basis set with spin–orbit corrections: CASSCF/CASPT2/RASSI/ANO-RCC-L level of theory is needed to reproduce experimental accuracy. The most stable structure for La3– was established to be an equilateral triangle (1A1′). Chemical bonding analysis of the La3– global minimum reveals that this is the first experimentally observed species with d-AO double σ and π aromaticity.

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ISO 690IVANOV, Alexander S., Xinxing ZHANG, Haopeng WANG, Alexander I. BOLDYREV, Gerd GANTEFÖR, Kit H. BOWEN, Ivan ČERNUŠÁK, 2015. Anion Photoelectron Spectroscopy and CASSCF/CASPT2/RASSI Study of Lan (n = 1, 3–7). In: The Journal of Physical Chemistry A. 2015, 119(46), pp. 11293-11303. ISSN 1089-5639. eISSN 1520-5215. Available under: doi: 10.1021/acs.jpca.5b08076
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@article{Ivanov2015-11-19Anion-33437,
  year={2015},
  doi={10.1021/acs.jpca.5b08076},
  title={Anion Photoelectron Spectroscopy and CASSCF/CASPT2/RASSI Study of La<sub>n</sub><sup>–</sup> (n = 1, 3–7)},
  number={46},
  volume={119},
  issn={1089-5639},
  journal={The Journal of Physical Chemistry A},
  pages={11293--11303},
  author={Ivanov, Alexander  S. and Zhang, Xinxing and Wang, Haopeng and Boldyrev, Alexander  I. and Ganteför, Gerd and Bowen, Kit H. and Černušák, Ivan}
}
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    <dcterms:abstract xml:lang="eng">We present a combined experimental and theoretical study of small lanthanum clusters. The experimental photoelectron spectra of La&lt;sub&gt;n&lt;/sub&gt;– (n = 1, 3–7) were obtained using negative ion photoelectron spectroscopy. Electron affinities for these clusters were found to be in a range of 0.49 eV (La) to 1.5 eV (La&lt;sub&gt;7&lt;/sub&gt;). Our computational tour de force in exploring the electronic structure and its consequences for the lanthanum atom and its anion as well as for lanthanum trimer and its anion shows the multiconfigurational method and large basis set with spin–orbit corrections: CASSCF/CASPT2/RASSI/ANO-RCC-L level of theory is needed to reproduce experimental accuracy. The most stable structure for La&lt;sub&gt;3&lt;/sub&gt;– was established to be an equilateral triangle (&lt;sup&gt;1&lt;/sup&gt;A&lt;sub&gt;1&lt;/sub&gt;′). Chemical bonding analysis of the La&lt;sub&gt;3&lt;/sub&gt;– global minimum reveals that this is the first experimentally observed species with d-AO double σ and π aromaticity.</dcterms:abstract>
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