Ab initioHartree-Fock calculation of the force constants and geometry of HNF2and H2NF
- 1 June 1977
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 33 (6) , 1565-1570
- https://doi.org/10.1080/00268977700101311
Abstract
Force constants have been calculated for H2NF and HNF2 from ab initio Hartree-Fock wavefunctions by the force method, using 7s3p/1 gaussian basis sets. The force field of HNF2, obtained from a combination of the theoretical results with the experimental frequencies, can be considered as the most reliable one at present. Previous force fields are discussed critically. From a full optimization the predicted geometry of H2NF is: NF = 1·399 Å, NH = 1·018 Å, HNF = 102·9° and HNH = 105·9°.Keywords
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