Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w
Ab initio molecular orbital calculations on beryllium and magnesium atom reactions with water
โ Scribed by L.A. Curtiss; D.J. Frurip
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 618 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Ab uutlo molecular orbltal calculations are reported for beryllwm and magnesmm atom complcws with water. Be . OH2 and Mg OHz, .md for speaes resultmg from mscrtlon of the metal atom(s) Into tbc water molcculc. HBeOH, HhQKltf. HBcOBeH. and HhlgOhlgH
๐ SIMILAR VOLUMES
We report a high quality gaussian orbital calculation on the benzyl, anilino and phenoxyl radicals. We have also calculated the ESR hyperfine coupling constants for these radicals and find reasonably good agreement with experiment.
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini