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Volumn 113, Issue 42, 2009, Pages 11238-11241

Dissociation energy of the HOOO radical

Author keywords

[No Author keywords available]

Indexed keywords

BOND ENERGIES; COUPLED-CLUSTER METHODS; DISSOCIATION ENERGIES; MINIMUM ENERGY PATHS; ZERO-POINT;

EID: 70350162103     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907262s     Document Type: Article
Times cited : (46)

References (65)
  • 9
    • 70350180342 scopus 로고    scopus 로고
    • One exception being the work of ref 13 where the system was studied with a variety density functionals, as well as multireference methods employing a range of complete active spaces.
    • One exception being the work of ref 13 where the system was studied with a variety density functionals, as well as multireference methods employing a range of complete active spaces.
  • 24
    • 84869638980 scopus 로고    scopus 로고
    • In the present context, the "certain bond-breaking situations" referred to are those in which one of the fragments of the reference state is a closed-shell species.
    • In the present context, the "certain bond-breaking situations" referred to are those in which one of the fragments of the reference state is a closed-shell species.
  • 25
    • 84869657463 scopus 로고    scopus 로고
    • OO = 1.206 ̊.
    • OO = 1.206 ̊.
  • 36
    • 70350168859 scopus 로고    scopus 로고
    • Double zeta basis sets seem to be insufficient for this system, see ref 17.
    • Double zeta basis sets seem to be insufficient for this system, see ref 17.
  • 37
    • 84869644519 scopus 로고    scopus 로고
    • OO = 1.213 ̊
    • OO = 1.213 ̊
  • 44
    • 84869657460 scopus 로고    scopus 로고
    • OO = 1.197 ̊.
    • OO = 1.197 ̊.
  • 45
    • 84869652524 scopus 로고    scopus 로고
    • CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program, package by Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from. Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Vázquez, J.; Wang, F.; Watts, J. D. and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, A. V.; van Wüllen, C. For the current version
    • CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program, package by Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from. Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Vázquez, J.; Wang, F.; Watts, J. D. and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by Mitin, A. V.; van Wüllen, C. For the current version,
  • 46
    • 84869652298 scopus 로고    scopus 로고
    • see http:// www.cfour.de.
  • 47
    • 84869657459 scopus 로고    scopus 로고
    • MRCC, a string-based quantum, chemical program suite written by M, Kállay.
    • MRCC, a string-based quantum, chemical program suite written by M, Kállay.
  • 48
    • 0035880942 scopus 로고    scopus 로고
    • as well as
    • See also:.Kállay, M..; Surján, P. R. J. Chem. Phys. 2001, 115, 2945-2954, as well as: www.mrcc.hu.
    • (2001) J. Chem. Phys. , vol.115 , pp. 2945-2954
    • Kállay, M.1    Surján, P.R.2
  • 49
    • 84869662027 scopus 로고    scopus 로고
    • -1 to simplify comparison to experimental values.
    • -1.
    • -1.
  • 51
    • 84869644517 scopus 로고    scopus 로고
    • -1 (M. E. Varner and J. F. Stanton, unpublished work), are in good agreement.
    • -1 (M. E. Varner and J. F. Stanton, unpublished work), are in good agreement.
  • 52
    • 84869657462 scopus 로고    scopus 로고
    • -1
    • -1
  • 54
    • 84869652621 scopus 로고    scopus 로고
    • -1.
    • -1.
  • 57
    • 84869652496 scopus 로고    scopus 로고
    • 2 fundamental was used.
    • 2 fundamental was used.
  • 58
    • 84869657435 scopus 로고    scopus 로고
    • 3 complex is less than, the asymptotic dissociation energy due to a slight van der Waals interaction, but by 10 ̊ the energy has converged to the dissociation limit.
    • 3 complex is less than, the asymptotic dissociation energy due to a slight van der Waals interaction, but by 10 ̊ the energy has converged to the dissociation limit.
  • 61
    • 84869652279 scopus 로고    scopus 로고
    • 3
    • 3
  • 62
    • 70350155348 scopus 로고    scopus 로고
    • See ref 3 for the full energy balance equation.
    • See ref 3 for the full energy balance equation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.