Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde
✍ Scribed by Wilfried Meyer; Péter Pulay
- Publisher
- Springer
- Year
- 1974
- Tongue
- English
- Weight
- 711 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
UHk SCF ulculations with ZI medium-sized basis set of gaussian lobe functions have been performed on the ground state of the X0 Ladical. All the harmonic and the diagonal cubic force constants have been calculated by thb force method of Pulay. From the force constants, vibrational frequexies have be
Near Hartree-Fock calculations with carefully optimized basis sets of gaussian lobes are performed for the different possible geometries of CH! \_ Equilibrium bond lengths and angles are calculated in ever) case. The equilibrium geometry correspon a s to one of two possible structures lvith C, symme
## Abstract A method is described for calculating cohesive energies of solids in the single‐determinant approximation including the full Hartree‐Fock exchange. The method involves (__1__) the construction of a rapidly convergent series in vectors of the direct and reciprocal lattice for the Fock ma