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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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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title = "Ab initio LCMO studies on the hydration of formate ion",

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.",

author = "I. Lukovitz and A. Karpfen and H. Lischka and P. Schuster",

note = "Funding Information: Generous supply with computer time by the InteruniversitZres Rechenzentrum Wien is gratefully acknowIedged_ This work was sponsored by The HochschuljubiEumsstiftung der Stadt Wien_",

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AU - Lukovitz, I.

AU - Karpfen, A.

AU - Lischka, H.

AU - Schuster, P.

N1 - Funding Information: Generous supply with computer time by the InteruniversitZres Rechenzentrum Wien is gratefully acknowIedged_ This work was sponsored by The HochschuljubiEumsstiftung der Stadt Wien_

PY - 1979/5/1

Y1 - 1979/5/1

N2 - 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.

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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DO - 10.1016/0009-2614(79)80478-9

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Ab initio LCMO studies on the hydration of formate ion

Abstract

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