energy-level calculations with the extended AROVMI model
β Scribed by S.M. Abecasis; F.R. Femenia
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 405 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0010-4655
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π SIMILAR VOLUMES
The reliability of various modiGcations of the extended-Hiickel m&hod in calculating several energy-related quantities was investigated for a group of diatomic mo!ecules. It was found that the total ener,gy cdn be computed fairly accurately, the nccuracy increasing ns the charge distribution is more
The dluocutlon energy of the ground state of the LIZ molecule has been calculated by usmg an extended gemti model. The ulculated result is 1.024 cV and the e\_~perimcntal value is 1.0-18 f 0 013 eV. The diserepncy can at least pvlly be attrlbutcd to a dciicrency III tic orbr14 basu set.