XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Multi component molecular theory for hydrogen bonded systems and positronic compounds
Masanori Tachikawa and Yukiumi Kita
Yokohama-City University
Recently, we have developed some first-principles approaches for multi-component systems including both electrons and nuclei (or positron) quantum-mechanically: (I) Multi-component molecular orbital (MC_MO) [1,2], DFT (MC_DFT) [3], quantum Monte Carlo (MC_QMC) [4], and (II) ab initio path integral molecular dynamics (PIMD) [5,6] methods.

First, we demonstrated that HCN, as the simplest nitrile molecule, can bind a positron by the most accurate QMC approach [4]. We have also found that the positron affinity (PA) value of acetonitrile with electronic 6-31++G(2df,2pd) and positronic [15s15p3d2f1g] basis set with the CI scheme of MC_MO method is calculated as 4.96 mhartree [2], which agrees to within 25% with the recent experimental value of 6.6 mhartree by Danielson et al. [7].

Next, we will show some theoretical aspects of path integral simulation with 2nd and 4th order Trotter expansion. Then, we will show some computational results with PIMD simulation for the H/D isotope effect on deprotonated water dimer anion H3O2- [5,6] and the mechanism of double proton transfer in porphycene molecule [8].

References
[1] T. Ishimoto, M. Tachikawa, and U. Nagashima, J. Chem. Phys., 124, 014112 (2006).
[2] M. Tachikawa, Y. Kita, and R. J. Buenker, Phys. Chem. Chem. Phys., 13, 2701-2705 (2011).
[3] T. Udagawa and M. Tachikawa, J. Chem. Phys., 125, 244105 (2006).
[4] Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs, J. Chem. Phys., 131, 134310 (2009).
[5] M. Tachikawa and M. Shiga, J. Am. Chem. Soc., 127, 11908 (2005).
[6] K. Suzuki, M. Shiga, and M. Tachikawa, J. Chem. Phys. 129, 144310 (2008).
[7] J. R. Danielson, J. J. Gosselin, and C. M. Surko, Phys. Rev. Lett. 104, 233201 (2010).
[8] T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa, Chem. Phys. Lett., 496, 14 (2010).


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