Calculation of the energies of the lower excited states of CH3
โ Scribed by Ruth McDiarmid
- Publisher
- Springer
- Year
- 1971
- Tongue
- English
- Weight
- 534 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
The energies of the lowest singlet (S,) and triplet ( T I ) states of 28 molecules have been calculated by the " half-electron'' (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO
Accurate variational calculations of energies of highly excited rovibrational states of 12 C 16 O 2 using a Lanczos recursion are presented. In a first step, we use experimental rovibrational transition frequencies to determine by a least-square fitting procedure a potential energy surface for the C