DOI: 10.1063/1.454526. Investigation of the electronic and geometric structure of small Li anionic clusters with quantum chemical CI procedure

Investigation of the electronic and geometric structure of small Li anionic clusters with quantum chemical CI procedure

10.1063/1.454526

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Geometric structure of Li−n (n=2–9) clusters is determined with the analytical gradient minimization procedure of the Hartree–Fock energy using a relatively small AO basis set. The energies of the Li−n clusters for the SCF optimized geometries are calculated with the multireference diexcited configuration interaction method. The geometries of Li−n (n&lt;5) differ appreciately from those of neutral as well as of cationic Li clusters. Linear geometries of Li− trimer and Li− tetramer can be ascribed to the electrostatic repulsion. The atomization energy of Li−n clusters as function of cluster nuclearity shows a generally increasing tendency. The calculated electron affinities of Lin clusters exhibit features which are in details analogous to the features of the adiabatic electron affinities determined experimentally for Cun clusters.

Bibliography

Boustani, I., & KouteckÃ½, J. (1988). Investigation of the electronic and geometric structure of small Li anionic clusters with quantum chemical CI procedure. The Journal of Chemical Physics, 88(9), 5657â5662.

Authors 2

Ihsan Boustani (first)
Jaroslav Koutecký (additional)

References 21 Referenced 53

10.1016/0039-6028(82)90278-3 / Surf. Sci. (1982)
10.1002/bbpc.19830870610 / Ber. Bunsenges. Phys. Chem. (1983)
10.1002/bbpc.19840880311 / Ber. Bunsenges. Phys. Chem. (1984)
{'key': '2024021006185558000_r3', 'first-page': '233', 'volume': '88', 'year': '1984', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1984)
10.1063/1.446449 / J. Chem. Phys. (1984)
10.1103/PhysRevB.35.9437 / Phys. Rev. B (1987)
10.1063/1.439161 / J. Chem. Phys. (1980)
{'key': '2024021006185558000_r6'}
10.1007/PL00020553 / Theor. Chim. Acta (1974)
10.1080/00268977800100581 / Mol. Phys. (1978)
{'key': '2024021006185558000_r8'}
10.1016/0166-1280(85)80172-X / J. Mol. Struct. Theochem. (1985)
10.1002/qua.560080106 / Int. J. Quantum Chem. (1974)
10.1063/1.439365 / J. Chem. Phys. (1980)
10.1080/00268978300100661 / Mol. Phys. (1983)
{'key': '2024021006185558000_r11', 'first-page': '2563', 'volume': '55', 'year': '1984', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. (1984)
10.1021/cr00073a004 / Chem. Rev. (1986)
{'key': '2024021006185558000_r13'}
10.1063/1.451838 / J. Chem. Phys. (1986)
10.1063/1.452170 / J. Chem. Phys. (1987)
10.1007/BF01384800 / Z. Phys. D (1986)

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:07 a.m.)
Indexed	1 year ago (Aug. 2, 2024, 7:14 a.m.)
Issued	37 years, 3 months ago (May 1, 1988)
Published	37 years, 3 months ago (May 1, 1988)
Published Print	37 years, 3 months ago (May 1, 1988)

Funders 0

None

BibTeX

@article{Boustani_1988, title={Investigation of the electronic and geometric structure of small Li anionic clusters with quantum chemical CI procedure}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.454526}, DOI={10.1063/1.454526}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Boustani, Ihsan and Koutecký, Jaroslav}, year={1988}, month=may, pages={5657–5662} }

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