Bulletin of the Korean Chemical Society

  • 제32권10호
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  • Pages.3641-3643
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  • 2011
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Structural Isomers and Excited States of HN3

  • Cho, Ji-Eun (Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University) ;
  • Lee, Hee-Soon (Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University) ;
  • Choi, Cheol-Ho (Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University)
  • 투고 : 2011.05.23
  • 심사 : 2011.08.11
  • 발행 : 2011.10.20
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초록

Multiconfigurational wavefunctions were adopted to study structural isomers, their isomerization reactions and excited states of $HN_3$. In addition to the known linear isomer, two new structural isomers were found. The three isomers can be classified as sp, $sp^2$ and $sp^3$ hybridized species, respectively. The sp3 hybridized species turned out to be the second most stable. Large reaction barriers among these species prevent thermal isomerizations. A low-lying $^3A'$ exists with a relative energy of 13.5 kcal/mol. Dramatic re-hybridization and bond elongation was found in the first excited $^1A"$.

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참고문헌

  1. Zhizhong, W. J. Mol. Struct. (Theochem) 1998, 434, 1. https://doi.org/10.1016/S0166-1280(97)00268-6
  2. Costa Cabral, B. J.; Csta, M. L. J. Mol. Struct. (Theochem) 1995, 339, 31.
  3. Cook, P. A.; Jimeno, P.; Ashfold, M. N. R.; Balint-Kurti, G. G.; Dixon, R. N. Phys. Chem. Phys. 2002, 4, 1513. https://doi.org/10.1039/b110767b
  4. Schonnenback, G.; Biehl, H.; Stuhl, F.; Meier, U.; Staemmler, V. J. Chem. Phys. 1998, 109, 2210. https://doi.org/10.1063/1.476789
  5. Freedman, A.; Robinson, G. N. Mat. Res. Soc. Symp. Proc. 1996, 395, 73.
  6. Chu, J. C. S.; Bu, Y.; Lin, M. C. Int. SAMPE Elec. Conf. 1992, 6, 31.
  7. Tindall, C.; Hemminger, J. C. Surf. Sci. 1995, 330, 67. https://doi.org/10.1016/0039-6028(95)00111-5
  8. Woon, D.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572. https://doi.org/10.1063/1.470645
  9. Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233. https://doi.org/10.1146/annurev.physchem.49.1.233
  10. Alexander, M. H.; Werner, H.-J.; Hemmer, T.; Knowles, P. J. J. Chem. Phys. 1990, 93, 3307.
  11. Nakano, H. Chem. Phys. Lett. 1993, 207, 372. https://doi.org/10.1016/0009-2614(93)89016-B
  12. 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.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comp. Chem. 1993, 14, 1347. https://doi.org/10.1002/jcc.540141112
  13. Winewisser, B. P. J. Mol. Struct. 1980, 82, 220.

피인용 문헌

  1. : Stationary Structures and Energetics at the MRCI Complete Basis Set Limit vol.117, pp.19, 2013, https://doi.org/10.1021/jp402090s