活動報告・予告 / Annual Reports/高柳研究室2007

研究室教員

発表論文

  1. Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO, T. Takayanagi, H. Motegi, Y. Taketsugu, and T. Taketsugu, Chem. Phys. Lett. 454, 1-6 (2008).
  2. Path integral molecular dynamics calculations of the H6+ and D6+ clusters on an ab initio potential energy surface,A. Kakizaki, T. Takayanagi, and M. Shiga, Chem. Phys. Lett. 449, 28-32 (2007).
  3. Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)n ( n = 4, 5, and 6) clusters, K. Takahashi and T. Takayanagi, Chem. Phys. 342, 95-106 (2007).
  4. Theoretical study of the simplest Xe-containing molecule: HXeH, T. Takayanagi, T. Asakura, K. Takahashi, Y. Taketsugu, and T. Noro, Chem. Phys. Lett., 446, 14-19 (2007).
  5. Production of HNC from the CH(X2 P) + NH(X3 S-) reaction: Direct dynamics study, K. Takahashi and T. Takayanagi, J. Mol. Struct. (THEOCHEM), 817, 153-160 (2007).
  6. Re-examinationof the photochemical reaction of octaisopropylcyclogermane, M. Wakasa, Y. Takamori, T. Takayanagi, M. Orihara, and T. Kugita, J. Organometallic Chem., 446, 14-19 (2007).
  7. Theoreticalstudy of the H + Br2 and Mu + Br2 reactions: A new abinitio potential energy surface and quantum dynamics calculations, T. Takayanagi, Chem. Phys. 334, 109-116 (2007).
  8. On the accuracy of density-functional methods for determining structures of dicationic binuclear ruthenocene derivatives bridged by an unsaturated molecule, T. Takayanagi, K. Takahashi, T. Fujihara, and M. Sato, J. Molec. Struct.(THEOCHEM), 806, 85-92 (2007).
  9. The effect of van der Waals resonances on reactive cross sections for the F + HD reaction, T. Takayanagi, Chem. Phys. Lett., 433, 15-18 (2006).
  10. Synthesis and some properties of bis(ruthenocenyl)thiophene derivatives. Possible spin-coupling in the two-electron oxidized species of dinuclear ruthenocenes bridged by thiophene derivatives, M. Sato, Y. Kubota, A. Tanemura, G. Maruyama, T. Fujihara, J. Nakayama, T. Takayanagi, K. Takahashi, K. Unoura, Eur. J. Inorg. Chem., 2006, 4577-4588(2006).
  11. "Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)6 cluster," T. Takayanagi and K. Takahashi, Chem. Phys. Lett., 431, 28-33(2006).
  12. Theoretical study on HNC(1S) production from the C2(X1 Sg+) + NH(X3 S-)reaction, K. Takahashi and T. Takayanagi, Chem. Phys. Lett., 429, 399-404 (2006).
  13. Dynamical calculations of charge-transfer-to-solvent excited states ofsmall I-(CH3CN)n clusters, T. Takayanagi, J. Phys. Chem. A, 110, 7011-7018 (2006).
  14. Electronic structure calculations of acetonitrile cluster anions:Stabilization of molecular anions by solvation, T. Takayanagi , T. Hoshino, and K. Takahashi, Chem. Phys., 324, 679-688 (2006).
  15. ESR study of H6+ and H4D2+ produced in irradiated solid hydrogens, T. Kumada, T. Takayanagi, and J. Kumagai, J. Mol. Struct., 786, 130-133 (2006).
  16. Synthesis and Properties of a Dithiirane trans-1,2-Dioxide, a Three-Membered vic-Disulfoxide,, A. Ishii, M. Ohishi, K. Matsumoto, and T. Takayanagi, Org. Lett., 8, 91-94 (2006).
  17. Quantum dynamics study on the product branching for the C(3P)+ C2H2 reaction: cyclic-C3H versus linear-C3H,T. Takayanagi, J. Phys. Chem. A, 110, 361-366 (2006).
  18. Reduced-dimensionality and direct trajectory calculations for the C(3PJ)+ NH2(2B1) reaction, T. Takayanagi and T. Taketsugu, Chem. Phys. Lett., 417, 143-148(2006).
  19. Ab initio study of small acetonitrile cluster anions, T. Takayanagi, J. Chem. Phys., 122, 244307 (2005).
  20. Syn-p-face and endo-selective, inverseelectron-demand Diels-Alder reactions of 3,4-di-tert-butylthiophene 1-oxidewith electron-rich dienophiles, J. Takayama, Y. Sugihara, T. Takayanagi, and J. Nakayama, Tetrahedron Lett., 46, 4165-4169(2005).
  21. A modified version of the analytical potential function for the global ab initio ground-state potential energy surface of the BrH2 system, Y. Kurosaki and T. Takayanagi, Chem. Phys. Lett., 406, 121-125 (2005).
  22. Reduced-dimensionality quantum reactive scattering calculations of the C(3P)+ C2H2 reaction on a new potential energy surface, T. Takayanagi, Chem. Phys., 312, 61-67 (2005).
  23. Development of a three-dimensional ab initio potential energy surface for the He-Cl2(X) system and its application to solvation structures in the HenCl2 clusters, T. Takayanagi, M. Shiga, and T. Taketsugu, J. Theo. Comp. Chem. 4, 197-207 (2005).
  24. H6+ in irradiated solid parahydrogen and its decay dynamics: Reinvestigation of quartet electron spin resonance lines assigned to H2-, T. Kumada, H. Tachikawa, and T. Takayanagi, Phys. Chem. Chem. Phys., 7, 776-784 (2005).
  25. Quantum-classical wave packet calculations for the O(1D) + N2O → NO + NO/N2 + O2 reaction, T. Takayanagi, Chem. Phys., 308, 211-216 (2005).
  26. Kinetic measurements for the reactions of ozone with crotonaldehyde and its methyl derivatives and calculations of transition-state theory, K. Sato, B. Klotz, T. Taketsugu, and T. Takayanagi, Phys. Chem. Chem. Phys., 6, 3969-3976 (2004).

外部資金獲得状況

2005~6年度 基盤研究(C) 高柳敏幸 星間空間の中性分子化学反応ダイナミクスに関する理論研究 3,700千円