Analytical optimization of exponent values in protonic and deuteronic gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme

International Journal of Quantum Chemistry

Volumn 108, Issue 3, 2008, Pages 472-481

  Ishimoto, Takayoshi ^a,b   Tachikawa, Masanori ^b,c   Nagashima, Umpei ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

Elimination of translational and rotational motions; Exponent value in gtf; Isotope effect; Multicomponent MO method; Nuclear quantum effect

Indexed keywords

CHEMICAL ANALYSIS; GAUSSIAN DISTRIBUTION; NUMERICAL METHODS; OPTIMIZATION; PROTONS; QUANTUM THEORY;

GAUSSIAN TYPE FUNCTIONS (GTF); MULTICOMPONENT METHOD; NUCLEAR QUANTUM EFFECT;

MOLECULAR ORBITALS;

EID: 37149013523     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21540     Document Type: Article

References (36)

1. Miyazaki, T. Atom Tunneling Phenomena in Physics, Chemistry, and Biology; Springer-Verlag: Berlin, 2003.
2. Sokolov, N. D.; Vener, M. V.; Savel'ev, V. A. J Mol Struc 1990, 222, 365.
3. Melander, L.; Saunders, W. H. Reaction Rate of Isotopic Molecules; Wiley: New York, 1980.
4. Ubbelohde, A. R.; Gallagher, K. J. Acta Cryst 1995, 8, 71.
5. Dalal, N.; Klymachyov, A.; Bussmann-Holder, A. Phys Rev Lett 1998, 81, 5924.
6. Tachikawa, M. Chem Phys Lett 2002, 360, 494.
7. Tachikawa, M.; Mori, K.; Suzuki, K.; Iguchi, K. Int J Quantum Chem 1998, 70, 491.
8. Tachikawa, M.; Mori, K.; Nakai, H.; Iguchi, K. Chem Phys Lett 1998, 290, 437.
9. Nakai, H.; Sodeyama, K. J Chem Phys 2003, 118, 1119.
10. Nakai, H.; Sodeyama, K.; Hoshino, M. Chem Phys Lett 2001, 345, 118.
11. Shigeta, Y.; Nagao, H.; Nishikawa, K.; Yamaguchi, K. J Chem Phys 1999, 111, 6171.
12. Shigeta, Y.; Ozaki, Y.; Kodama, K.; Nagao, H.; Kawade, H.; Nishikawa, K. Int J Quantum Chem 1998, 69, 629.
13. Shigeta, Y.; Takahashi, H.; Yamanaka, S.; Mitani, M.; Nagao, H.; Yamaguchi, K. Int J Quantum Chem 1998, 70, 659.
14. Webb, S. P.; Iordanov, T.; Hammes-Schiffer, S. J Chem Phys 2002, 117, 4106.
15. Iordanov, T.; Hammes-Schiffer, S. J Chem Phys 2003, 118, 9489.
16. Deumens, E.; Diz, A.; Taylor, H.; Ohrn, Y. J Chem Phys 1992, 96, 8620.
17. Udagawa, T.; Ishimoto, T.; Tokiwa, H.; Tachikawa, M.; Nagashima, U. Chem Phys Lett 2004, 389, 236.
18. Udagawa, T.; Ishimoto, T.; Tokiwa, H.; Tachikawa, M.; Nagashima, U. J Phys Chem A 2006, 110, 7279.
19. Ishimoto, T.; Tachikawa, M.; Yamauchi, M.; Kitagawa, H.; Tokiwa, H.; Nagashima, U. Chem Phys Lett 2003, 372, 503.
20. Ishimoto, T.; Tachikawa, M.; Yamauchi, M.; Kitagawa, H.; Tokiwa, H.; Nagashima, U. J Phys Soc Jpn 2004, 73, 1775.
21. Ishimoto, T.; Tachikawa, M.; Tokiwa, H.; Nagashima, U. J Phys Soc Jpn 2005, 74, 3112.
22. Ishimoto, T.; Tachikawa, M.; Tokiwa, H.; Nagashima, U. Chem Phys 2005, 314, 231.
23. Itou, Y.; Mori, S.; Udagawa, T.; Tachikawa, M.; Ishimoto, T.; Nagashima, U. J Phys Chem A 2007, 111, 261.
24. Ishimoto, T.; Tachikawa, M.; Nagashima, U. J Chem Phys 2006, 124, 014112(1).
25. Nakai, H.; Hoshino, M.; Miyamoto, K.; Hyodo, S. J Chem Phys 2005, 122, 164101(1).
26. Miyamoto, K.; Hoshino, M.; Nakai, H. J Chem Theory Comput 2006, 2, 1544.
27. Tachikawa, M.; Taneda, K.; Mori, K. Int J Quantum Chem 1999, 75, 497-510.
28. Ishimoto, T.; Tachikawa, M.; Nagashima, U. J Chem Phys 2006, 125, 144103(1).
29. Ishimoto, T.; Tachikawa, M.; Nagashima, U. Int J Quantum Chem 2006, 106, 1465.
30. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J Am Chem Soc 1980, 102, 939.
31. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
32. Hariharan, P. C.; Pople, J. A. Theor Chim Acta 1973, 28, 213.
33. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
34. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
35. Swalina, C.; Pak, M. V.; Chakraborty, A.; Hammes-Schiffer, S. J Phys Chem A 2006, 110, 9983.
36. Huber, K. P.; Herzberg, G. Molecular Spectra Molecular Structure, Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.