DOI: 10.1002/bbpc.19920960943. Theoretical Treatment of Sodium Chloride Clusters

Theoretical Treatment of Sodium Chloride Clusters

10.1002/bbpc.19920960943

Crossref journal-article

Wiley

Berichte der Bunsengesellschaft für physikalische Chemie (311)

Abstract

AbstractResults of a systematic study of structure and energetics are reported on the SCF level and with inclusion of electron correlation (MP2 and CPF). The stoichiometric systems NanCln for n = 1–6, 8, 9, 12, 15, 18, 32, and the sodium excess systems Na14Cl13 and Na18Cl17 were considered in detail. The stoichiometric systems prefer geometric arrangements as in the solid state lattice whenever possible. The sodium excess systems show an electron at an anion defect location (F‐center) or localize the electron at a sodium atom (no surface states), in either case preferably in a corner position.

Bibliography

Ahlrichs, R., & Ochsenfeld, C. (1992). Theoretical Treatment of Sodium Chloride Clusters. Berichte Der Bunsengesellschaft FÃ¼r Physikalische Chemie, 96(9), 1287â1294. Portico.

Authors 2

Reinhart Ahlrichs (first)
Christian Ochsenfeld (additional)

References 27 Referenced 23

10.1063/1.460534
10.1103/PhysRevA.34.3580
10.1103/PhysRevB.41.7955
P.Weis C.Ochsenfeld R.Ahlrichs andM. M.Kappes submitted to J. Chem. Phys.
C.OchsenfeldandR.Ahlrichs submitted to J. Chem. Phys.
10.1146/annurev.pc.35.100184.002041
10.1103/PhysRev.46.618
10.1063/1.448517
{'key': 'e_1_2_1_9_3', 'volume-title': 'Ab initio methods in quantum chemistry', 'author': 'Ahlrichs R.', 'year': '1987'} / Ab initio methods in quantum chemistry by Ahlrichs R. (1987)
10.1103/PhysRevLett.63.394
10.1103/PhysRevLett.64.2933
{'key': 'e_1_2_1_12_2', 'volume': '54', 'author': 'Landman U.', 'year': '1860', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by Landman U. (1860)
10.1002/qua.560320758
10.1016/0370-1573(83)90024-8
10.1063/1.1748448
10.1063/1.448800
10.1016/0009-2614(89)85118-8
10.1002/jcc.540060307
10.1103/PhysRev.134.A863
10.1063/1.449060
10.1063/1.1679747
J. E.Huheey “Anorganische Chemie” W.de Gruyter1988.
{'key': 'e_1_2_1_23_2', 'first-page': '444', 'volume-title': 'Structural inorganic chemistry', 'author': 'Wells A. F.', 'year': '1984'} / Structural inorganic chemistry by Wells A. F. (1984)
10.1007/978-1-4757-0961-2
10.1007/BF01426607
10.1016/0009-2614(87)80333-0
10.1016/0039-6028(85)90570-9

Dates

Type	When
Created	13 years, 1 month ago (July 26, 2012, 10:27 a.m.)
Deposited	1 year, 10 months ago (Oct. 23, 2023, 12:53 p.m.)
Indexed	11 months, 3 weeks ago (Sept. 3, 2024, 7:18 p.m.)
Issued	32 years, 11 months ago (Sept. 1, 1992)
Published	32 years, 11 months ago (Sept. 1, 1992)
Published Online	15 years, 3 months ago (May 8, 2010)
Published Print	32 years, 11 months ago (Sept. 1, 1992)

Funders 0

None

BibTeX

@article{Ahlrichs_1992, title={Theoretical Treatment of Sodium Chloride Clusters}, volume={96}, ISSN={0005-9021}, url={http://dx.doi.org/10.1002/bbpc.19920960943}, DOI={10.1002/bbpc.19920960943}, number={9}, journal={Berichte der Bunsengesellschaft für physikalische Chemie}, publisher={Wiley}, author={Ahlrichs, Reinhart and Ochsenfeld, Christian}, year={1992}, month=sep, pages={1287–1294} }

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