On the use of localized orbitals and restricted alternant orbitals in chemical systems

Peeters, Daniel;Leroy, Georges
(1978) Theoretica Chimica Acta — Vol. 50, n° 2, p. 135-144 (1978)

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Authors
  • Peeters, DanielUCLouvain
    Author
  • Leroy, GeorgesUCLouvain
    Author
Abstract
An analysis of the transformation of localized orbitals into restricted alternant orbitals is proposed. This approach has the advantage of expressing the wave-function in an orbital product while some electron correlation is introduced permitting the study of dissociation reactions. All applications of the orbital technique may be made as easily as with RHF, but with the additional possibility of studying chemical radicals. Some illustrations of this fact are shown for the molecules HF, H/sub 2/O, NH/sub 3/, CH/sub 4/, C /sub 2/H/sub 6/ and for the dissociation reactions of CH/sub 4 / and C/sub 2/H/sub 6/ generating CH/sub 3/ radicals.
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Peeters, D., & Leroy, G. (1978). On the use of localized orbitals and restricted alternant orbitals in chemical systems. Theoretica Chimica Acta, 50(2), 135-144. https://doi.org/10.1007/BF00550186 (Original work published 1978)