Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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ab initio Calculations on Alkali Atom - Rare Gas Van Der Waals Clusters

알칼리 금속 - 비활성 기체 반데르발스 복합체에 대한 양자화학적 계산

  • Lee, Bo Soon (College of Environment and Applied Chemistry, Kyunghee University) ;
  • Lee, Sung Yul (College of Environment and Applied Chemistry, Kyunghee University)
  • 이보순 (경희대학교 환경 및 응용화학부) ;
  • 이성열 (경희대학교 환경 및 응용화학부)
  • Published : 20000600
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Abstract

ab initio calculations are presented for M-Rg and M-Rg2 (M=Li, Na, Rg=He, Ar) van der Waals clusters.InternucIear distances and binding energies of LiHe, LiAr and NaAr obtained by all-electron MP2(6-311++G(3df,3pd)) method are in good agreement with experimental values. Calculated properties of LiHe$_2$, LiAr$_2$, NaHe$_2$ and NaAr$_2$ are also reported.

M-Rg 및 M-Rg2 (M=Li,Na,Rg=He,Ar) 반데르발스 복합체들에 대한양자화학적계산을 시행하였다. AIl-electron MP2(6-311++G(3df,3pd))에 의하여 계산된 LiHe, LiAr 및 NaAr의 균형 핵간 거리와 결합 에너지는 실험값과 잘 일치하였다. $LiHe_2,\;LiAr_2$ 및 $NaAr_2$에 대하여 계산된 분광학적 성질들도 또한 계산하였다.

Keywords

References

  1. J. Chem. Phys. v.66 no.3778 Smalley, R. E.;Auerbach, D. A.;Fitch, P. S. H.;Levy, D. H.;Wharton, L.
  2. J. Chem. Phys. v.71 no.1283 Tellinghuisen, J.;Ragone, A.;Kim, M. S.;Auerbach, D. J.;Smalley, R. E.;Wharton, L.;Levy, D. H>
  3. J. Chem. Phys. v.104 no.923 Bokelmann, F. B.;Zimmermann, D.
  4. J. Chem. Phys. v.93 no.2869 Schriver, K. E.;Hahn, M. Y.;Persson, J. L.;LaVilla, M. E.;Whetten, R. L.
  5. J. Chem. Soc. Faraday Trans. v.86 no.2375 Whetten, R. L.;Schriver, K. E.;Persson, J. L.;Hahn, M. Y.
  6. J. Chem. Phys. v.67 no.2692 Saxon, R. P.;Olson, R. E.;Liu, B.
  7. J. Chem. Phys. v.94 no.8089 Patil, S. H.
  8. J. Chem. Phys. v.93 no.7187 Tsoo, C.;Estrin, D. A.;Singer, S. J.
  9. J. Chem. Phys. v.96 no.7977 Tsoo, C.;Estrin, D. A.;Singer, S. J.
  10. J. Chem. Phys. v.98 no.2038 de Vivie-Riedle, R.;Driessen, J. P. J.;Leone, S. R.
  11. Frisch, M. J.(et al.)
  12. Z. Phys. v.214 no.410 Duren, R.;Raabe, G. P.;Schlier, Ch.
  13. Z. Phys. v.208 no.390 Buck, U.;Pauly, H.
  14. Chem. Phys. Lett. v.233 no.455 Bruhl, R.;Zimmerman, D.
  15. J. Chem. Phys. v.94 no.5812 Fajardo, M. E.;Carrick, P. G.;Kenney, Ⅲ
  16. J. Chem. Phys. v.98 no.119 Fajardo, M. E.
  17. J. Chem. Phys. v.101 no.2678 Corbin, R. A.;Fajardo, M. E.
  18. J. Chem. Phys. v.101 no.3472 Boatz, J. A.;Fajardo, M. E.
  19. J. Chem. Phys. v.57 no.4821 Dehmer, P.;Wharton, L.