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
The influence of polarization functions on molecular orbital hydrogenation energies
โ Scribed by P. C. Hariharan; J. A. Pople
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 596 KB
- Volume
- 28
- Category
- Article
- ISSN
- 1432-2234
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A program for the calculation of one-electron molecular energy and wave function for large inter nuclear distance R is reported. Asymptotic expansion of the energy and the wave function in inverse powers of R is obtained by solving the recurrence formula.
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn