Study of the semiempirical HAM/3 MO method
β Scribed by Delano P. Chong
- Publisher
- Springer
- Year
- 1979
- Tongue
- English
- Weight
- 432 KB
- Volume
- 51
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
The use of AM1, MNDO, and MNDOC semiempirical MO methods for calculation of heats of formation and ionization potentials of a series of 38 radicals are described. AM1 and MNDO calculations are reported using both half-electron (HE) and Unrestricted Hartree Fock (UHF) wavefunctions. Results show the
The heats of formation for 19 molecules have been calculated with PM3 and AM1 semiempirical methods. The values obtained have been compared with experimental heats of formation. With PM3 and AM1 the average differences between calculated and experimental heats of formation are 8.45 and 12.34 kcal mo
A number of tautomeric geometries of 3-acetyl tetramic acid and 3-acetyl tetronic acid were examined using the AM 1 and PM3 methods. The results are compared with experimental data and with studies using MNDO and older methods, with the conclusion that both AM 1 and PM3 provide satisfactory models o