DOI: 10.1063/1.462736. A b i n i t i o configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra

A b i n i t i o configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra

10.1063/1.462736

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The ab initio configuration-interaction (CI) study of excited states of mixed alkali metal tetramers LiNa3 and Li2Na2 accounts for spectroscopic patterns obtained from the depletion spectra of neutral species, reproduces observed excitation energies and intensities for allowed transitions, and permits an assignment of cluster structures. For both mixed tetramers, the rhombic forms with a Li atom or atoms on the short diagonal are the most stable structures and give rise to predicted spectra in full agreement with the measured ones. The exact location of Li atoms seems to be more important in Li2Na2 than in LiNa3 since in the former case, only one isomer reproduces all features of the recorded spectrum.

Bibliography

BonaÄiÄ-KouteckÃ½, V., Gaus, J., Guest, M. F., & KouteckÃ½, J. (1992). A bâi n i t i o configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra. The Journal of Chemical Physics, 96(7), 4934â4944.

Authors 4

V. Bonačić-Koutecký (first)
J. Gaus (additional)
M. F. Guest (additional)
J. Koutecký (additional)

References 46 Referenced 23

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See AIP document no. PAPS JCPSA-96-4934-16 for 16 pages of tables. Order by PAPS number and journal reference from American Institute of Physics, Physics Auxiliary Publication Service, 335 East 45th Street, New York, NY♯10017. The price is $1.50 for each microfiche (60 pages) or $5.00 for photocopies of up to 30 pages and $0.15 for each additional page over 30 pages. Airmail additional. Make checks payable to the American Institute of Physics.

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:08 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 2:24 p.m.)
Issued	33 years, 5 months ago (April 1, 1992)
Published	33 years, 5 months ago (April 1, 1992)
Published Print	33 years, 5 months ago (April 1, 1992)

Funders 0

None

BibTeX

@article{Bona_i_Kouteck__1992, title={A b i n i t i o configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra}, volume={96}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.462736}, DOI={10.1063/1.462736}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bonačić-Koutecký, V. and Gaus, J. and Guest, M. F. and Koutecký, J.}, year={1992}, month=apr, pages={4934–4944} }

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  "published-other": {
    "date-parts": [
      [
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        4,
        1
      ]
    ]
  },
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    "date-parts": [
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      ]
    ]
  }
}