The simulated ab-initio molecular orbita
β
B.J. Duke; B. O'Leary
π
Article
π
1973
π
Elsevier Science
π
English
β 412 KB
The application of the simulated ab-initio molecular orbital (SAhIO) method -a new non-empirical techniqueto the band structure of polymers is reported. The method uses full ab-initio results on small molecules to construct for polymers molecular orbitals which simulate those obtained from full ab-i