The effect of bond functions on molecular dissociation energies
β Scribed by James S. Wright; Robert J. Buenker
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 503 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The counterpoise method and bond functions are investigated by performing the complete fourth-order Meller-Plesset perturbation calculations for the molecular dissociation energies 0, of the ground state molecules Na and HF, using a series of basis sets systematically extended with polarization func
Ab initio molecular orbital studies irxluding d-functions in the basis set have been made cn methane, acetylene, ethylene, ethane, propyne, allene, cyclopropene, propene and cyclopropane. It is shown that the stained cyclic molecules cyclopropene and cyclopropane are preferentially stabi!ized by the
## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__β and __para__βsubstitu
The bond-dissociation energies (BDEs) of more than twenty areneΟͺM + complexes (M = Cr, Fe, Co) have been studied by mass spectrometry, using the kinetic method. With minor exceptions, the same relative order of BDEs is found for the three metals and the series of substituted arenes: electrondonating