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Volumn 112, Issue 10, 2000, Pages 4517-4526

Modeling ionic mobilities by scattering on electronic density isosurfaces: Application to silicon cluster anions

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Indexed keywords


EID: 0001224083     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481042     Document Type: Article
Times cited : (148)

References (94)
  • 13
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    • K. B. Shelimov and M. F. Jarrold, J. Phys. Chem. 99, 17677 (1995); J. Am. Chem. Soc. 118, 1139 (1996).
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 1139
  • 29
    • 0030913630 scopus 로고    scopus 로고
    • K. B. Shelimov and M. F. Jarrold, J. Am. Chem. Soc. 118, 10313 (1996); ibid. 119, 2987 (1997).
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 2987
  • 56
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    • unpublished
    • B. Liu (unpublished).
    • Liu, B.1
  • 69
    • 33845867196 scopus 로고
    • C. C. Arnold and D. M. Neumark, J. Chem. Phys. 99, 3353 (1993); ibid. 100, 1797 (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 1797
  • 75
    • 85037494072 scopus 로고    scopus 로고
    • note
    • All mobilities calculated in this paper are for the PWB-optimized geometries. This marginally differs from Ref. 20, where we had used the average between PWB and BLYP structures. This change has been made because PWB produces by far the best agreement with the measured dissociation energies and fragmentation pathways (Ref. 48).
  • 76
    • 85052417409 scopus 로고    scopus 로고
    • note
    • n calculated here and in Ref. 20 are mostly due not to a different method of mobility calculations, but to a marginally different method of geometry optimization (Ref. 72).
  • 77
    • 85037492829 scopus 로고    scopus 로고
    • note
    • This does not imply that the trajectory calculations are of little extra value in the analysis of mobility measurements for ions with large interatomic distances. It is always better to make the structural assignments of features resolved in these measurements on the basis of a set of mobilities at different temperatures, rather than a single value. Modeling the dependence of mobility on temperature requires the trajectory calculations. They are also needed to account for the spatial distribution of ionic charge. which has proved to be important for the mobilities at low temperatures (Ref. 20).
  • 79
    • 85037509066 scopus 로고    scopus 로고
    • note
    • 7 measured (Ref. 47) at 295 K.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.