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Volumn 106, Issue 30, 2002, Pages 7034-7041

Model chemistry methods for molecular dications: The magnesium dication affinity scale

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; ELECTRONS; MAGNESIUM PRINTING PLATES; POLARIZATION; POSITIVE IONS;

EID: 0036703926     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp025661s     Document Type: Article
Times cited : (32)

References (78)
  • 51
    • 0011740859 scopus 로고    scopus 로고
    • note
    • 2+, where X is a polyatomic ligand featuring between one and three nonhydrogenic atoms, will require not more that 15% additional CPU time over the analogous CP-G2thaw(QCI) calculation. This would appear to represent about the maximum increase in cost of basis set contraction: the CPU times for CP-dG2thaw, for example, show a much smaller relative increase (typically < 5%) over those applicable to the CP-G2thaw method, because so many of the constituent single-point steps in these two methods are identical and therefore unaffected by B4G basis set decontraction.
  • 52
    • 0011713932 scopus 로고    scopus 로고
    • note
    • +) as the atomic ionization parameter for which the smallest possible HLC value is defined.
  • 55
    • 0011781807 scopus 로고    scopus 로고
    • note
    • 43 In the present work, the apparently problematic influence of O, F, and Ne similarly extends to the calculated MgDA of CO, where the structure studied is the C-coordinated isomer (i.e., with no "direct" contact between Mg and O). It must be acknowledged, however, that population analyses for the various Mg dicationic adducts do not show any systematic dependence of mixing of Mg 2s, 2p and "donor atom" 2s, 2p orbital character on the presence or absence of O, F, and Ne in the ligands concerned, nor any particular dependence of orbital character on the use of the dB4G versus B4G basis set for magnesium. Furtherrnore, the counterpoise corrections for O-, F-, and Ne-containing ligands are not outstandingly different from those for the N-, P-, S-, and Cl-contalning ligands, either for B4G- or for dB4G-derived counterpoise corrections. Thus, while some factors are suggestive of an effect arising from the energetic proximity of metal and ligand valence orbitals, the precise mode of operation of such a supposed effect remains unclear.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.