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On the use of localized orbitals and restricted alternant orbitals in chemical systems (1978)

Peeters, Daniel ; Leroy, Georges

Springer

Theoretical chemistry accounts 50 (1978), S. 135-144

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ISSN: 1432-2234

Keywords: Localized orbitals ; Alternant orbitals ; Radical dissociation, MO description of

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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, H2O, NH3, CH4, C2H6 and for the dissociation reactions of CH4 and C2H6 generating CH3 radicals.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00550186

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