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Volumn 104, Issue 19, 2000, Pages 4636-4647

Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+ System. The Proton Affinity of HSO

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Indexed keywords


EID: 0034682319     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000742e     Document Type: Article
Times cited : (17)

References (111)
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    • National Institute of Standards and Technology: Gaithersburg, MD
    • Mallard, W. G.; Linstrom, P. J. NIST Webbook; NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD, 1998 (http://webbook.nist.gov).
    • (1998) NIST Standard Reference Database , vol.69
    • Mallard, W.G.1    Linstrom, P.J.2
  • 69
    • 0001039562 scopus 로고
    • Advanced Series in Physical Chemistry Vol. 2; Yarkony, D. R., Ed.; World Scientific: Singapore
    • (a) Bartlett, R. J. in Modern Electronic Structure Theory; Advanced Series in Physical Chemistry Vol. 2; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1047.
    • (1995) Modern Electronic Structure Theory , pp. 1047
    • Bartlett, R.J.1
  • 71
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    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
    • (c) Crawford, T. D.; Schaefer, H. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1999; Vol. 14, p 33.
    • (1999) Reviews in Computational Chemistry , vol.14 , pp. 33
    • Crawford, T.D.1    Schaefer, H.F.2
  • 79
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    • Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II, 1993. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Joørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
    • (1993) ACES II
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 95
    • 0003998388 scopus 로고    scopus 로고
    • CRC Press: Boca Raton, FL
    • The electric dipole polarizabilities and electric dipole moments are taken from ref 16 and: (a) Lide, D. R. CRC Handbook of Chemistry and Physics, 78th ed.; CRC Press: Boca Raton, FL, 1997. (b) Dean, J. A. Lange's Handbook of Chemistry, 14th ed.; McGraw-Hill: New York, 1992.
    • (1997) CRC Handbook of Chemistry and Physics, 78th Ed.
    • Lide, D.R.1
  • 96
    • 0003638901 scopus 로고
    • McGraw-Hill: New York
    • The electric dipole polarizabilities and electric dipole moments are taken from ref 16 and: (a) Lide, D. R. CRC Handbook of Chemistry and Physics, 78th ed.; CRC Press: Boca Raton, FL, 1997. (b) Dean, J. A. Lange's Handbook of Chemistry, 14th ed.; McGraw-Hill: New York, 1992.
    • (1992) Lange's Handbook of Chemistry, 14th Ed.
    • Dean, J.A.1
  • 98
    • 85086352503 scopus 로고    scopus 로고
    • note
    • -1, i.e. the average of the coupled Cluster CBS results using Schemes 1 and 2,
  • 99
    • 0041585690 scopus 로고    scopus 로고
    • note
    • To the precision of the energetics determined in this study, the difference between the standard temperature of 298.15 K and the experimental temperature of 294.5 ± 2,5 K is negligible.
  • 100
    • 85086353434 scopus 로고    scopus 로고
    • note
    • -1 difference In their enthalpies of formation (see Table 8), since there is only one isomeric form of the neutral HSOH.
  • 101
    • 85086353762 scopus 로고    scopus 로고
    • note
    • 4 is inferred from ah initio computational results presented in Tables 8 and 10.
  • 103
    • 0042086710 scopus 로고    scopus 로고
    • note
    • It may also be considered that association is not in direct competition with exothermic proton transfer because the two processes occur in different energy regimes, Association, or stabilization, occurs where proton transfer is not energetically favorable; hence at a low pressure the complex would not be stabilized, but instead would revert to the reactants by unimolecular dissociation. Thus, association at higher pressures can be equated to nonreactivity at the lower pressures considered by Bouchoux et al, This is essentially the argument put forth In our previous study (see ref 16); it is clearly a simplification of the physical situation, but one which Is justified in light of the theoretical development of the Bouchoux model.
  • 106
    • 85086353346 scopus 로고    scopus 로고
    • note
    • 2) obtained from the three-parameter Bouchoux-type fit to the data, A small, but not inconsequential, change is observed, as noted in the text.
  • 107
    • 85086353724 scopus 로고    scopus 로고
    • note
    • -1 uncertainly in the gas basicities of the reference bases (see ref 14) and the 95% confidence intervals for the parameters of the Bouchoux-type fits to the thermokinetic data, See ref 16 for more details.
  • 108
    • 85086353402 scopus 로고    scopus 로고
    • note
    • -1 uncertainty in the gas basicity value obtained directly from the thermokinetic fit.
  • 110
    • 85086353272 scopus 로고    scopus 로고
    • note
    • 2A , and thus there is no change in electronic entropy.
  • 111
    • 0041585691 scopus 로고    scopus 로고
    • note
    • -1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.