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.
|Number of pages||23|
|Journal||Theoretica chimica acta|
|Publication status||Published - Jun 1966|
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