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Volumn 119, Issue 15, 2003, Pages 7685-7692

Solvent rearrangement for an excited electron of I-(H 2O)6: Analog to structural rearrangement of e -(H2O)6

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CONFORMATIONS; NEGATIVE IONS;

EID: 0242321275     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1607960     Document Type: Article
Times cited : (55)

References (78)
  • 11
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    • (2000) Atmos. Environ. , vol.34 , pp. 4241
    • Stemmler1    Von Gunten, U.2
  • 12
    • 0034718041 scopus 로고    scopus 로고
    • Nat. Acad. Sci., National Academy Press, Washington, D.C.
    • Stemmler and U. von Gunten, Atmos. Environ. 34, 4241 (2000); W. L. Chameides, The Earth's Electrical Environment (Nat. Acad. Sci., National Academy Press, Washington, D.C. 1986).
    • (1986) The Earth's Electrical Environment
    • Chameides, W.L.1
  • 51
    • 4243247942 scopus 로고    scopus 로고
    • (g) Chem. Phys. Lett. 239, 485 (1998).
    • (1998) Chem. Phys. Lett. , vol.239 , pp. 485
  • 54
    • 0012773456 scopus 로고
    • (b) 100, 3085 (1994);
    • (1994) J. Chem. Phys. , vol.100 , pp. 3085
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    • 0001219078 scopus 로고    scopus 로고
    • (b) Chem. Phys. Lett. 335, 475 (2001);
    • (2001) Chem. Phys. Lett. , vol.335 , pp. 475
  • 69
    • 0242323117 scopus 로고    scopus 로고
    • note
    • n=4,5 structure would have undergone the rearrangement process.
  • 75
    • 0242385967 scopus 로고    scopus 로고
    • note
    • The exponents of extra diffuse basis sets (s and p) were used with scaled values of the outermost s and p functions of the given basis set of oxygen atom by the factor of 1/8 (with consecutive scaling for the diffuse 2s and 2p basis functions). Although the exponents at the core/valence levels are generally scaled down by 1/2-1/4, we note that the exponents at the diffuse basis sets can be scaled by a much smaller factor due to the diffuse nature of the excess electron. In particular, when the diffuse basis set with a larger scale factor is employed for all oxygen atoms, serious convergence problems often arise, The diffuse functions are very important for the hydration study of an excited electron. Therefore, we already discussed this issue in our previous work [Ref. 8(d)]. The best test of the diffuse basis set was made with the comparison between a neutral water heptamer and a system comprised of a neutral water heptamer and an excess (practically free, i.e., unbound) electron. Based on the MP2/6-311++G**[3s3p] calculations, the error in the total binding energy is only 0.13 kcal/mol and the error in VDE is only 0.01 eV. Since the aug-cc-pVDZ+diffs(2s2p/2s) basis set is as diffusive as the 6-311 + +G**[3s3p] basis set, our results would be reliable (within 0.01 kcal/mol in energy and 0.01 eV in VDE). Indeed, our results are in good agreement with experimental VDEs and OH vibrational frequencies.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.