Pseudopotential calculations on hydrogen bonded systems : H2O, CH3OH and HCOOH dimers
- 1 December 1979
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 38 (6) , 1865-1874
- https://doi.org/10.1080/00268977900102911
Abstract
The pseudopotential method is applied to the electronic structure determination of H2O, CH3OH and HCOOH monomers and dimers. The quantities computed are the dimerization energies, optimum geometries, charge distributions, dipole moments with their derivatives and force constants. All results compare well with those determined by all-electron calculations.Keywords
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