LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)

H. Lischka; Th Plesser; P. Schuster

doi:10.1016/0009-2614(70)85069-2

LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)

H. Lischka, Th Plesser, P. Schuster

Chemistry and Biochemistry

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Abstract

CNDO-model calculations on the hydration of monatomic ions Li⁺, Na⁺, F^-, Cl^- were performed. The hydration energies for the smaller ions (Li⁺ and F^-) calculated with coordination number 4 agree well with the experimental data. The calculated energies for Na⁺ and Cl^- are too small. This indicates a coordination number > 4.

Original language	English
Pages (from-to)	263-266
Number of pages	4
Journal	Chemical Physics Letters
Volume	6
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(70)85069-2
State	Published - Aug 15 1970

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title = "LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)",

abstract = "CNDO-model calculations on the hydration of monatomic ions Li+, Na+, F-, Cl- were performed. The hydration energies for the smaller ions (Li+ and F-) calculated with coordination number 4 agree well with the experimental data. The calculated energies for Na+ and Cl- are too small. This indicates a coordination number > 4.",

author = "H. Lischka and Th Plesser and P. Schuster",

year = "1970",

month = aug,

day = "15",

doi = "10.1016/0009-2614(70)85069-2",

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journal = "Chemical Physics Letters",

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T1 - LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)

AU - Lischka, H.

AU - Plesser, Th

AU - Schuster, P.

PY - 1970/8/15

Y1 - 1970/8/15

N2 - CNDO-model calculations on the hydration of monatomic ions Li+, Na+, F-, Cl- were performed. The hydration energies for the smaller ions (Li+ and F-) calculated with coordination number 4 agree well with the experimental data. The calculated energies for Na+ and Cl- are too small. This indicates a coordination number > 4.

AB - CNDO-model calculations on the hydration of monatomic ions Li+, Na+, F-, Cl- were performed. The hydration energies for the smaller ions (Li+ and F-) calculated with coordination number 4 agree well with the experimental data. The calculated energies for Na+ and Cl- are too small. This indicates a coordination number > 4.

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U2 - 10.1016/0009-2614(70)85069-2

DO - 10.1016/0009-2614(70)85069-2

M3 - Article

AN - SCOPUS:49849116047

SN - 0009-2614

VL - 6

SP - 263

EP - 266

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)

Abstract

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