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Volumn 133, Issue 14, 2011, Pages 5312-5318

Nonstatistical dynamics in unlikely places: [1,5] Hydrogen migration in chemically activated cyclopentadiene

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOPENTADIENES; DYNAMICAL EFFECTS; GASPHASE; H MIGRATION; HYDROGEN MIGRATION; ISOTOPICALLY LABELED; MOLECULAR DYNAMICS SIMULATIONS; NONSTATISTICAL DYNAMICS; PRODUCT BRANCHING RATIOS; PRODUCT RATIOS; RING OPENING;

EID: 79953711742     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1095717     Document Type: Article
Times cited : (43)

References (61)
  • 45
    • 84893169025 scopus 로고
    • As described in the text, the MD calculations were carried out with the O3LYP functional. However, the decomposition of the trajectory into normal mode contributions was carried out in GAMESS, which does not include this functional, GAMESS version 11 April 2008 (R1)
    • As described in the text, the MD calculations were carried out with the O3LYP functional. However, the decomposition of the trajectory into normal mode contributions was carried out in GAMESS, which does not include this functional, GAMESS version 11 April 2008 (R1): Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347
    • (1993) J. Comput. Chem. , vol.14 , pp. 1347
    • Schmidt, M.W.1    Baldridge, K.K.2    Boatz, J.A.3    Elbert, S.T.4    Gordon, M.S.5    Jensen, J.H.6    Koseki, S.7    Matsunaga, N.8    Nguyen, K.A.9    Su, S.J.10    Windus, T.L.11    Dupuis, M.12    Montgomery, J.A.13
  • 46
    • 79953695489 scopus 로고    scopus 로고
    • MESMER is a freely available, open source, object oriented C++ program for carrying out ME calculations and eigenvalue-eigenvector analysis on arbitrary multiple well systems, available for download on SourceForge.
    • Robertson, S. H.; Glowacki, D. R.; Liang, C. H.; Morley, C.; Pilling Michael, J. MESMER is a freely available, open source, object oriented C++ program for carrying out ME calculations and eigenvalue-eigenvector analysis on arbitrary multiple well systems, available for download on SourceForge: http://sourceforge.net/projects/mesmer/.
    • Robertson, S.H.1    Glowacki, D.R.2    Liang, C.H.3    Morley, C.4    Pilling Michael, J.5
  • 52
    • 0038626673 scopus 로고    scopus 로고
    • et al., revision E.01; Gaussian, Inc.: Wallingford, CT.
    • Frisch, M.; et al. Gaussian 03, revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03
    • Frisch, M.1
  • 53
    • 0000235295 scopus 로고    scopus 로고
    • This is a broken-symmetry, unrestricted version of the functional described in
    • This is a broken-symmetry, unrestricted version of the functional described in: Hoe, W. M.; Cohen, A. J.; Handy, N. C. Chem. Phys. Lett. 2001, 341, 319
    • (2001) Chem. Phys. Lett. , vol.341 , pp. 319
    • Hoe, W.M.1    Cohen, A.J.2    Handy, N.C.3
  • 58
    • 79953686045 scopus 로고    scopus 로고
    • It should be noted, however, that trajectories in Gaussian 03 run using the BOMD routine can occasionally fail to conserve total energy, especially if they encounter regions of difficult SCF convergence. It is recommended that conservation of total energy in each trajectory be confirmed before the results are accepted, because those that fail to do so are not necessarily terminated by the program.
    • It should be noted, however, that trajectories in Gaussian 03 run using the BOMD routine can occasionally fail to conserve total energy, especially if they encounter regions of difficult SCF convergence. It is recommended that conservation of total energy in each trajectory be confirmed before the results are accepted, because those that fail to do so are not necessarily terminated by the program.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.