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Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

Part II. Preliminary investigations on formyl fluoride

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Abstract

Non-empirical molecular quantum chemical calculations were performed on formyl fluoride (HCOF) in the LCAO-MO-SCF framework using Gaussian type functions as atomic orbitals. In the first half of this paper a quantitative correlation has been established between some of the calculable molecular properties of HCOF and the size of the basis set used. It is hoped that the basic conclusions are general enough to be applicable to calculations of similar type on different molecules. The second part consists of a preliminary SCF study of HCOF in its electronic ground state.

Résumé

La molécule de fluorure de formyle (HCOF) a été calculée d'une manière non semi-empirique dans le cadre de la méthode LCAO-MO-SCF en utilisant des fonctions du type gaussien en tant qu'orbitales atomiques. Dans la première moitié de cet article une corrélation quantitative est établie entre certaines propriétés moléculaires de HCOF calculables et la dimension de la base utilisée. On espère que les conclusions fondamentales sont suffisamment générales pour pouvoir être appliquées à des calculs du même type sur des molécules différentes. La seconde partie consiste en une étude SCF préliminaire de HCOF dans son état fondamental.

Zusammenfassung

Im Rahmen des LCAO-SCF-MO-Verfahrens werden nicht-empirische quantenchemische Rechnungen am Formylfluorid (HCOF) mit Gaußfunktionen als Atomfunktionen durchgeführt. In der ersten Hälfte der Arbeit wird eine quantitative Beziehung zwischen den berechenbaren molekularen Eigenschaften von HCOF und der Größe des benutzten Basissatzes aufgestellt. Man hofft, daß die grundlegenden Schlüsse allgemein genug sind, um bei Rechnungen ähnlicher Art an anderen Molekülen angewandt werden zu können. Der zweite Teil besteht aus einer vorläufigen SCF-Studie des Grundzustandes von HCOF.

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Authors and Affiliations

  1. Cooperative Computing Laboratory and Solid State and Molecular Theory Group, Department of Physics, Massachusetts Institute of Technology, 02139, Cambridge, Mass., USA

    I. G. Csizmadia,  M. C. Harrison &  B. T. Sutcliffe

  2. Department of Chemistry, University of Toronto, Toronto 5, Ontario, Canada

    I. G. Csizmadia

  3. Courant Institute of Mathematical Sciences, New York University, 10012, New York, N. Y., USA

    M. C. Harrison

  4. Department of Chemistry, University of York, York, England

    B. T. Sutcliffe

Authors
  1. I. G. Csizmadia
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  2. M. C. Harrison
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  3. B. T. Sutcliffe
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Csizmadia, I.G., Harrison, M.C. & Sutcliffe, B.T. Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions. Theoret. Chim. Acta 6, 217–239 (1966). https://doi.org/10.1007/BF02394699

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