Integrated molecular orbital + molecular orbital (IMOMO) treatment of single electron transfer (SET) via a two-center three-electron (2c-3e) bonded complex: Substituted carbonyl-ammonia example

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 153-166

  Humbel, Stéphane ^a  

^a UMR 6519   (France)

Author keywords

Electron transfer; Integrated methods; Odd electron bond

Indexed keywords

AMIDE; AMMONIA; CARBONYL DERIVATIVE; VINYL DERIVATIVE;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; ELECTRON TRANSPORT; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR STABILITY; QUANTUM CHEMISTRY;

EID: 4043103230     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00426-6     Document Type: Article

References (27)

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19. The additivity of basis set effects in methods such as G2 uses the same kind of integrated scheme although these methods always consider a unique system. The IMOMO method and the G2 approach have been linked together in the IMOMO-G2MS scheme, see R.D.J. Froese, S. Humbel, M. Svensson, K. Morokuma, J. Phys. Chem. A 101 (1997) 227.
20. This question arose when we evaluated the epoxidation PES of benzene which was modeled using ethylene (aromaticity was broken by the partition scheme). See ref. [2]. In that case, the IMOMO results were quite inaccurate (ca. 4 kcal/mol error). However, various epoxidations of hexatriene (conjugated but nonaromatic) showed a very nice behavior of the IMOMO scheme: M. Svensson, personal communication, 1996; C. Legrand, S. Humbel, unpublished results, 1997.
21. This question arose when we evaluated the epoxidation PES of benzene which was modeled using ethylene (aromaticity was broken by the partition scheme). See ref. [2]. In that case, the IMOMO results were quite inaccurate (ca. 4 kcal/mol error). However, various epoxidations of hexatriene (conjugated but nonaromatic) showed a very nice behavior of the IMOMO scheme: M. Svensson, personal communication, 1996; C. Legrand, S. Humbel, unpublished results, 1997.
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27. Following G94 User's manual, where O is the number of occupied orbital, N is the number of basis functions. This disk requirement may render very large calculations which very quickly become not possible at the CCSD level as the size of the basis set (N) increases.