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Volumn 106, Issue 18, 2002, Pages 4639-4644

On the stability of N5+N5-

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION BARRIERS; MONOPROPELLANT; POTENTIAL PERIODIC STRUCTURE;

EID: 0037046744     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp015564j     Document Type: Article
Times cited : (130)

References (56)
  • 13
    • 0011159952 scopus 로고    scopus 로고
    • 10 is avalable from:
    • 10 is avalable from: http://www.qtp.ufl.udul/~bartlett/polynitrogen.pdf
  • 33
    • 0011161683 scopus 로고    scopus 로고
    • note
    • The designation B3LYP5 is chosen to distinguish this variant of the functional (it uses the Vosko-Wilk-Nusair parametrization no. 5) from the variant that uses the VWN parametrization no. 3 (used in, e.g., Q-Chem 2.0 and Gaussian98). B3LYP5 is the only variant in Q-Chem 1.2 and is called B3LYP there.
  • 36
    • 0011159953 scopus 로고    scopus 로고
    • note
    • ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J. F. Stanon, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balková D. E. Bernholdt, K. K. Baeck, P. Rozyczko, H. Sekino, J. Pittner, C. Huber, and R. J. Bartlett. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor) ABACUS; (T. Helgaker, H. J. Aa. Jensen, P. Jøgensen, J. Olsen, and P. R. Taylor).
  • 39
    • 0011242491 scopus 로고    scopus 로고
    • Turbomole V5-3. Quantum Chemistry Group, University of Karlsruhe: Karlsruhe, Germany.
    • Turbomole V5-3. Quantum Chemistry Group, University of Karlsruhe: Karlsruhe, Germany.
  • 45
    • 0011164366 scopus 로고    scopus 로고
    • note
    • Thermodynamic data are calculated based on statistical thermodynamics. STTHRM uses the rigid rotor, harmonic oscillator, and ideal gas approximations. Effects of nuclear spin on the rotational symmetry factor are ignored. Internal rotations are treated as vibrations. The electronic partition function is assumed unity. The program is available upon request from the RJB group.
  • 48
    • 0011198943 scopus 로고    scopus 로고
    • note
    • TS12 was fully optimized at B3LYP/aug-cc-pVDZ and confirmed as a TS by a frequency calculation.
  • 52
    • 0003363438 scopus 로고    scopus 로고
    • Neutral thermochemical data
    • Linstrom, P.J., W. G. Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD 20899, July
    • Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. Neutral Thermochemical Data. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P.J., W. G. Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD 20899, July 2001 (http;//webbook.nist.gov)
    • (2001) NIST Chemistry WebBook, NIST Standard Reference Database Number 69
    • Afeefy, H.Y.1    Liebman, J.F.2    Stein, S.E.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.