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Volumn 105, Issue 16, 1996, Pages 7231-7234

Precursor of the laq- charge-transfer-to-solvent (CTTS) band in I- ·(H2O)n clusters

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000917951     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472529     Document Type: Article
Times cited : (162)

References (37)
  • 8
    • 25544467658 scopus 로고
    • Chem. Phys. Lett. 202, 186 (1993).
    • (1993) , vol.202 , pp. 186
    • Lett, C.P.1
  • 19
    • 33645701546 scopus 로고    scopus 로고
    • note
    • 2O interaction energy (0.156 eV) used to obtain the ABEs displayed in Figs. 1(c)-1(e) was obtained from Ref. 15.
  • 30
    • 33645724380 scopus 로고    scopus 로고
    • note
    • - ion removed. The dipole moment obtained by these authors for a single water molecule was 2.26 D [ab initio dipole moments are generally significantly larger than the accepted experimental values (Ref. 26)] and therefore the computed combined dipole moments of the water molecules in the n=2-4 clusters are expected to be too large. To compensate for this, we have scaled these moments relative to the experimental moment of the monomer (i.e., 1.85/2.26).
  • 32
    • 33645713515 scopus 로고    scopus 로고
    • note
    • The failure of the ab initio study (Ref. 9) to recover this bound excited state can be traced to the diffuse nature of a dipole-bound state, which requires augmentation of standard basis sets with diffuse functions (Ref. 28). This basis set was not used in that study since the authors were primarily concerned with the ground state structures.


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