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
β¦ LIBER β¦
Numerical calculation of energies of some excited states in a helium atom
β Scribed by B. Duan; X. -Y. Gu; Z. -Q. Ma
- Book ID
- 111627145
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 359 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1434-6060
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