A theoretical study on a reaction of iron(III) hydroxide with boron trichloride by ab initio calculation

Journal of Molecular Structure: THEOCHEM

Volumn 915, Issue 1-3, 2009, Pages 1-10

  Ichikawa, Kazuhide ^a   Myoraku, Toshiyuki ^a   Fukushima, Akinori ^a   Ishihara, Yoshio ^b   Isaki, Ryuichiro ^b   Takeguchi, Toshio ^b   Tachibana, Akitomo ^a  

^a KYOTO UNIVERSITY   (Japan)

^b TAIYO NIPPON SANSO CORPORATION   (Japan)

Author keywords

Boron trichloride; Interaction energy density; Iron(III) hydroxide; Semiconductor gas

Indexed keywords

EID: 70350134696     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.08.026     Document Type: Article

References (30)

1. Herner S.B., et al. Electrochem. Solid State Lett. 7 5 (2004) G108
2. Kunii Y., et al. Appl. Surf. Sci. 224 (2004) 68
3. Domaracka A., Ptasińska-Denga E., and Szmytkowski C. Phys. Rev. A 71 (2005) 052711
4. Briesacher J.F., Nakamura M., and Ohmi T. J. Electrochem. Soc. 138 (1991) 3717
5. Taiyo Nippon Sanso Corporation, Kokai Tokkyo Koho JP 2008-37712, 2008 (in Japanese).
6. Ishihara Y., et al. J. Electrochem. Soc. 141 (1994) 246
7. J. Kim, M. Kanematsu, T. Noguchi, in: Proceedings of the Concrete Structure Scenarios, JSMS, vol. 5, 2005, pp. 51-56 (in Japanese).
8. Suzuki S., et al. Corros. Sci. 47 (2005) 1271
9. Boily J.F., and Felmy A.R. Geochim. Cosmochim. Acta 72 (2008) 3338
10. Lee C., Yann W., and Parr R.G. Phys. Rev. B 37 (1988) 785
11. Becke A.D. J. Chem. Phys. 98 (1993) 5648
12. Wachters A.J.H. J. Chem. Phys. 52 (1970) 1033
13. Hay P.J. J. Chem. Phys. 66 (1977) 4377
14. M.J. Frisch et al., Gaussian03, Revision B.05, Gaussian Inc., Pittsburgh, PA, 2003.
15. Schaftenaar G., and Noordik J.H. J. Comput. Aided Mol. Des. 14 (2000) 123
16. Humphrey W., Dalke A., and Schulten K. J. Mol. Graphics 14 (1996) 33
17. Szarek P., and Tachibana A. J. Mol. Model. 13 (2007) 651
18. Szarek P., Urakami K., Zhou C., Cheng H., and Tachibana A. J. Chem. Phys. 130 (2009) 084111
19. Tachibana A. Theor. Chem. Acc. 102 (1999) 188
20. Tachibana A. J. Chem. Phys. 115 (2001) 3497
21. Tachibana A. In: Baker S.P. (Ed). Stress Induced Phenomena in Metallization (2002), American Institute of Physics, New York 105
22. Tachibana A. In: Sen K.D. (Ed). Reviews in Modern Quantum Chemistry. A Celebration in the Contributions of Robert Parr (2002), World Scientific, Singapore 1327 (Chapter 45)
23. Tachibana A. In: Brändas E.J., and Kryachko E.S. (Eds). Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per-Olov Löwdin vol. 2 (2003), Kluwer Academic, Dordrecht 211
24. Tachibana A. Int. J. Quant. Chem. 100 (2004) 981
25. Tachibnana A. J. Mol. Model. 11 (2005) 301
26. Szarek P., Sueda Y., and Tachibana A. J. Chem. Phys. 129 (2008) 094102
27. M. Senami, K. Ichikawa, K. Doi, P. Szarek, K. Nakamura, A. Tachibana, Molecular Regional DFT Program Package, ver. 3, Tachibana Lab, Kyoto University, Kyoto, 2008.
28. Frenking G., Fau S., Marchand C.M., and Grützmacher H. J. Am. Chem. Soc. 119 (1997) 6648
29. Rowsell B.D., Gillespie R.J., and Heard G.L. Inorg. Chem. 38 (1999) 4659
30. Ito Y., et al. Math. Comput. Simul. 75 (2007) 200