A calculation of the ground state of H2O using a minimal basis set
β Scribed by J. Andriessen
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 161 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Minimal basis set LCAO SCF calculations on SzN2, (SN)z, and (SN)3 have been carried out. A number of electronic configurations for each species were investigated. Triplet states of SzNz and <SN)= and a quartet state of (SN)3 were found to be lowest in energy at rhis level of calculation. The S2N2 mo
B-spline basis is successfully applied in this study towards the Schrijdinger equation of one-electron diatomic molecules in spheroidal coordinates. 1Cfigure accuracy was obtained for the eigen-energies of the lowest states of Hz and HeH2+. Those results were compared with the best published results