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Volumn 108, Issue 17, 2004, Pages 3756-3765

Effects of hydration on the properties of protonated-water-nitric acid clusters

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTERS; HYDRONIUM ION; NITRONIUM ION; PROTONATED WATER;

EID: 2442521530     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037543q     Document Type: Article
Times cited : (19)

References (57)
  • 19
    • 2442562920 scopus 로고
    • Ph.D. Thesis, Lawrence Berkeley Laboratory, University of California, Berkeley, California
    • Price, J. M. Ph.D. Thesis, Lawrence Berkeley Laboratory, University of California, Berkeley, California, 1990.
    • (1990)
    • Price, J.M.1
  • 22
    • 0001212649 scopus 로고    scopus 로고
    • In a study regarding hydrogen peroxide compleses, Daza and coworkers have shown that the BSSE correction for their system when studied with DFT technique (B3LYP/6-311+Q(3df, 2p)) ranged between 1.26 and 0.27 kcal/mol. Daza, M. C.; Dobado, J. A.; Molina Molina, J.; Salvador, P.; Duran, M.; Villaveces, J. L. J. Chem. Phys. 1999, 110, 11806. Note that our calculation of the nitric acid proton affinity with the same level of theory used by the aforementioned authors led to a result whose difference from the one obtained with B3LYP/6-311 ++G(d, p) calculations lies well within the computational error defined in our work (see Table 2).
    • (1999) J. Chem. Phys. , vol.110 , pp. 11806
    • Daza, M.C.1    Dobado, J.A.2    Molina Molina, J.3    Salvador, P.4    Duran, M.5    Villaveces, J.L.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.