## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2Β° are predicted. The calculated vi
The use of ab initio electronic structure energies in the semi-classical calculation of vibrational spectra
β Scribed by M.L. Koszykowski; Celeste McMichael Rohlfing; D.W. Noid
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 386 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
With the two \(\mathrm{HCl}\) bond lengths held fixed at the monomer vibrational ground state value ( \(r_{0}\) \(=1.284 \dot{\AA})\) we have calculated a four-dimensional ab initio potential energy surface of the \(\mathrm{HCl}\) dimer at 400 nuclear geometries covering energies within \(1000 \math
An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o