Ab initio LCMO studies on the hydration of formate ion

I. Lukovitz; A. Karpfen; H. Lischka; P. Schuster

doi:10.1016/0009-2614(79)80478-9

Ab initio LCMO studies on the hydration of formate ion

I. Lukovitz, A. Karpfen, H. Lischka, P. Schuster

Chemistry and Biochemistry

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15 Scopus citations

Abstract

Ab initio calculations on the formate water complex in different intermolecular orientations are reported. The intermolecular distance was optimized at frozen subunit geometries. The most stable arrangement is a cyclic heterodimer with two bent hydrogen bonds (R_CO = 3.23 A, ΔE = -19.3 kcal/mole.

Original language	English
Pages (from-to)	151-154
Number of pages	4
Journal	Chemical Physics Letters
Volume	63
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(79)80478-9
State	Published - May 1 1979

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Lukovitz, I., Karpfen, A., Lischka, H., & Schuster, P. (1979). Ab initio LCMO studies on the hydration of formate ion. Chemical Physics Letters, 63(1), 151-154. https://doi.org/10.1016/0009-2614(79)80478-9

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abstract = "Ab initio calculations on the formate water complex in different intermolecular orientations are reported. The intermolecular distance was optimized at frozen subunit geometries. The most stable arrangement is a cyclic heterodimer with two bent hydrogen bonds (RCO = 3.23 A, ΔE = -19.3 kcal/mole.",

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AB - Ab initio calculations on the formate water complex in different intermolecular orientations are reported. The intermolecular distance was optimized at frozen subunit geometries. The most stable arrangement is a cyclic heterodimer with two bent hydrogen bonds (RCO = 3.23 A, ΔE = -19.3 kcal/mole.

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10.1016/0009-2614(79)80478-9

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