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HAM/3, a semi-empirical MO theory. III. Unoccupied orbitals

✍ Scribed by L. Åsbrink; C. Fridh; E. Lindholm

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
395 KB
Volume
52
Category
Article
ISSN
0009-2614

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✦ Synopsis

Electron affhttcs and excitntion cnergm

for benrenc. pyridmc, ethylene. ozone, butacfiene and cyclapropane are catcufnted by 1iFe of the MO SW mctflod HAM/3. %xX? in tf11s method the sclfzrcpulsion Seems to bc complctcly eliminated, the unoccupied orbit& hve corrwt cnerglcb, aid tfwefore the aver.~ge excitation cncrgy is 0bt:iincd directly as tflc difkr-cn~c of two orbIta energies. The electron affinitie\ are c:dculntcd using 3 trandtion state. The calculations are compared wrth experiments.

📜 SIMILAR VOLUMES

Comments on “HAM/3, a semi-empirical MO
Comments on “HAM/3, a semi-empirical MO theory”
✍ S. De Bruijn 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 458 KB

Asbrink and co-rvorkers claim that in CRcu HA&'3 Inethod the correlation energy ant1 the self-repuleion are trestcd carrccily. Their claims arc criticzlly cuamincd.

HAM/3, a semi-empirical MO theory. II. P
HAM/3, a semi-empirical MO theory. II. Photoelectron spectra
✍ L. Åsbrink; C. Fridh; E. Lindholm 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 280 KB

Photoelectron spectra of benzene, pyridinc, cthylcnc, aone and butiidiene are cAculated by USC of tbc MO SCF method HAM/3. Since the correlation energy errors ~cem to be negligible in this method, Koopmane' theorem cannot be used. Instead, a transitIon state procedure is used. The calculations are c

HAM/3, a semi-empirical MO theory. I. Th
HAM/3, a semi-empirical MO theory. I. The SCF method
✍ L. Åsbrink; C. Fridh; E. Lindholm 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 644 KB

An MO SW theory for molecules hd~ been dcvclopcd startmg from Slatcr's study of atonlac 4liclding constants USC of shielding "constants" which are frlrzctions of the nature of the shielded electron glvcs good total cncrgics for a number of atomic species. The good :isecment must mean negligible erro