At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(
The ground state potential energy surface of methyl fluoride dimer
β Scribed by Ahmed A. Hasanein
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 524 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0192-8651
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β¦ Synopsis
Potential energy surface for methyl fluoride dimer has been studied theoretically with ab initio molecular orbital method, using a 4-31G basis set. Dimer dissociation energies, Mulliken electronic populations, and dipole moments were obtained.
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