Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Structures of Ammonia Cluster Cations

  • Published : 1999.09.20
Download PDF
⟨ Previous Next ⟩

Abstract

Structures of unprotonated [(NH3)n+(n = 1-6)] and protonated [NH4+(NH3)n-1(n = 1-6)] ammonia cluster cations have been optimized with ab initio Hartree-Fock (HF) and second-order MФller-Plesset (MP2)/6-31+G ** levels and the harmonic vibrational frequencies have also been evaluated. In unprotonated cluster cations, NH3+ forms as a central core of the first ammonia solvation shell. In protonated cluster cations, NH4+ forms as a central core. In unprotonated dimer and trimer cations, there are two types of isomers (hydrogen-bonded and head-to-head interactions). In both cluster cations, the hydrogen-bonded isomers are more stable. In the hydrogen-bonded dimer cation, the proton transfer reaction takes place from (NH3-HN+H2) to (NH4+-NH2). But in the other unprotonated cluster cations, the proton transfer does not take place. In unprotonated pentamer and hexamer, a NH3+ core has both interactions in a complex. On the other hand, in unprotonated tetramer a core has only the hydrogen-bonded type combined with neutral ammonia molecules. With increasing cluster cation size, the bond lengths [R(NN)] between two nitrogen atoms and the distances [R(N ...H)] of the hydrogen-bond increase reg-ularly. In the calculated infra-red absorption bands for ammonia cluster cations, the characteristic peaks of the bridged NH vibration of the hydrogen-bonded clusters appear near 2500 cm-1 . With increasing size, the peaks shift from 2306 cm-1 to 2780 cm-1 .

Keywords

References

  1. J. Phys. Chem. v.93 Lifshitz, C.;Louage, F.
  2. Int. J. Mass Spectrom. Ion Phys. v.44 Stephan, K.;Futrell, J. H.;Peterson, K. I.;Castleman, A. W., Jr.;Wager, H. E.;Djuric, N.;Mark, T. D.
  3. J. Chem. Phys. v.92 Buck, U.;Lauenstein, Ch.
  4. J. Phys. Chem. v.88 Gellene, G. I.;Porter, R. F.
  5. J. Chem. Phys. v.70 Ceyer, S. T.;Tiedemann, P. W.;Mahan, B. H.;Lee, Y. T.
  6. J. Chem. Phys. v.83 Shinohara, H.;Nishi, N.;Washida, N.
  7. Z. Phys. D. v.20 Kaiser, E;de Vries, J.;Steger, H.;Menzel, C.;Kamke, W.;Hertel, I. V.
  8. Z. Phys. D v.10 Kamke, W.;Herrman, R.;Wang, Z.;Hertel, I. V.
  9. Chem. Phys. Lett. v.141 Shinohara, H.;Nishi, N.
  10. J. Chem. Soc. Faraday Trans v.86 Castleman, A. W., Jr.;Tzeng, W. B.;Wei, S.;Morgan, S.
  11. J. Chem. Phys. v.97 Wei, S.;Purnell, J.;Buzza, S. A.;Stanley, R. J.;Castleman, A. W., Jr.
  12. J. Chem. Phys. v.99 Wei, S.;Purnell, J.;Buzza, S. A.;Castleman, A. W., Jr.
  13. J. Phys. Chem. v.97 Purnell, J.;Wei, S.;Buzza, S. A.;Castleman, A. W., Jr.
  14. J. Phys. Chem. v.93 Misaizu, F.;Houston, P. L.;Nishi, N.;Shinohara, H.;Kondow, T.;Kinoshita, M.
  15. J. Chem. Phys. v.102 Buzza, S. A.;Wei, S.;Purnell, J.;Castleman, A. W., Jr.
  16. Bull. Chem. Soc. Jpn. v.68 Fuke, K.;Takasu, R.
  17. J. Chem. Phys. v.104 Ben Amor, N.;Maynau, D.;Spiegelmann, F.
  18. Chem. Phys. v.182 Tachibana, A.;Kawauchi, S.;Kurosaki, Y.;Yoshida, N.;Ogihara, T.;Yamabe, T.
  19. J. Phys. Chem. v.95 Tachibana, A.;Kawauchi, S.;Kurosaki, Y.;Yoshida, N.;Ogihara, T.;Yamabe, T.
  20. J. Am. Chem. Soc. v.110 Gill, P. M. W.;Random, L.
  21. J. Am. Chem. Soc. v.107 Bouma, W. J.;Radom, L.
  22. Chem. Phys. Lett. v.121 Tomoda, S.;Kimura, K.
  23. Chem. Phys. v.110 Tomoda, S.
  24. Chem. Phys. v.182 Tachikawa, H.;Tomoda, S.
  25. J. Chem. Phys. v.81 Cao, H. Z.;Evleth, E. M.;Kassab, E.
  26. Bull. Korean Chem. Soc. v.20 Park, J. K.
  27. J. Phys. Chem. v.101 Park, J. K.;Iwata, S.
  28. J. Chem. Phys. v.88 Buck, U.;Meyer, H.;Nelson, D., Jr.;Fraser, G.;Klemperer, W.
  29. J. Chem. Phys. v.101 Posey, L. A.;Guettler, R. D.;Kirchner, N. J.;Zare, R. N.
  30. J. Chem. Soc. Chem. Commun. Ganghi, N.;Wyatt, J. L.;Symons, M. C. R.
  31. J. Chem. Phys. v.89 Tomoda, S.;Suzuki, S.;Koyano, I.
  32. Gaussian 94 Frish, M. J.;Trucks, G. W.;Head-Gordon, M. H.;Gill, P. M. W.;Wong, M. W.;Foresman, J. B.;Johnson, B. G.;Schlegel, H. B.;Robb, M. A.;Replogle, E. S.;Gomperts, R.;Andres, J. L.;Raghavachari, K.;Binkley, J. S.;Gonzalez, C.;Martin, R. L.;Fox, D. J.;Defrees, D. J.;Baker, J.;Stewart, J. J. P.;Pople, J. A.
  33. J. Am. Chem. Soc. v.109 Kassab, E.;Evleth, E. M.
  34. Chem. Phys. Lett. v.104 Hirao, K.;Fujikawa, T.;Konishi, H.;Yamabe, S.
  35. J. Chem. Phys. v.107 Park, J. K.
  36. J. Chem. Phys. v.109 Park, J. K.
  37. J. Phys. Chem. v.95 Price, J. M.;Crofton, M. W.;Lee, Y. T.
  38. J. Chem. Phys. v.72 Schwarz, H. A.
  39. Structures and Dynamics of Clusters v.16 Ichihashi, M.;Yamabe, J.;Murai, K.;Nonose, S.;Hirao, K.;Kondow, T.;Kondow, T.(ed.);Kaya, K.(ed.);Terasaki, A.(ed.)
  40. Chem. Phys. Lett. v.229 Fuke, K.;Takasu, R.;Misaizu, F.
  41. Phys. Chem. v.88 Echt, O.;Morgan, S.;Dao, P. D.;Stanley, R. J.;Castleman, A. W., Jr.
  42. J. Phys. Chem. Ref. Data v.15 Keesee, R. G.;Castleman, A. W., Jr.
  43. J. Chem. Phys. v.92 Wei, S.;Tzeng, W. B.;Castleman, A. W., Jr.
  44. J. Chem. Phys. v.93 Wei, S.;Tzeng, W. B.;Castleman, A. W., Jr.