A new approach to vibrational analysis of large molecules by density functional theory: Wavenumber-linear scaling method

Journal of Physical Chemistry A

Volumn 106, Issue 14, 2002, Pages 3580-3586

  Yoshida, Hiroshi ^a   Takeda, Kumi ^a   Okamura, Junko ^a   Ehara, Akito ^a   Matsuura, Hiroatsu ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

INORGANIC COMPOUNDS; ORGANIC COMPOUNDS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ANHARMONICITY; DECAPENTAENE; INDENE; VIBRATIONAL ANALYSIS; WAVENUMBER-LINEAR SCALING METHOD;

MOLECULES;

EID: 0037061983     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013084m     Document Type: Article

References (43)

1. Shimanouchi, T. In Physical Chemistry: An Advanced Treatise; Eyring, H., Henderson, D., Jost, W., Eds.; Academic Press: New York, 1970; Vol. IV, pp 233-306.
2. Shimanouchi, T.; Matsuura, H.; Ogawa, Y.; Harada, I. J. Phys. Chem. Ref. Data 1978, 7, 1323-1443.
3. Shimanouchi, T.; Matsuura, H.; Ogawa, Y.; Harada, I. J. Phys. Chem. Ref. Data 1980, 9, 1149-1254.
4. Matsuura, H.; Tasumi, M. In Vibrational Spectra and Structure; Durig, J. R., Ed.; Elsevier: Amsterdam, 1983; Vol. 12, pp 69-143.
5. Takeuchi, H.; Furukawa, Y.; Harada, I.; Shirakawa, H. J. Chem. Phys. 1986, 84, 2882-2890.
6. Tasumi, M. J. Chem. Phys. 1986, 85, 1706-1707.
7. Takeuchi, H.; Harada, I. J. Chem. Phys. 1986, 85, 1707-1708.
8. Schlegel, H. B.; Wolfe, S.; Bernardi, F. J. Chem. Phys. 1975, 63, 3632-3638.
9. Blom, C. E.; Altona, C. Mol. Phys. 1976, 31, 1377-1391.
10. Pulay, P. Mol. Phys. 1969, 17, 197-204.
11. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem., Quantum Chem. Symp. 1979, 13, 225-241.
12. -1 rather than Hz. We use, in this paper, the appropriate terminology of "wavenumber" for this quantify, following SI usage recommended by IUPAC.
13. Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J. E.; Vargha, A. J. Am. Chem. Soc. 1983, 105, 7037-7047.
14. Fogarasi, G.; Pulay, P. Annu. Rev. Phys. Chem. 1984, 35, 191-213.
15. Yoshida, H.; Tasumi, M. J. Chem. Phys. 1988, 89, 2803-2809.
16. Hirata, S.; Yoshida, H.; Torii, H.; Tasumi, M. J. Chem. Phys. 1995, 103, 8955-8963.
17. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
18. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626.
19. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093-3100.
20. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.
21. Baker, J.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. A 1998, 102, 1412-1424.
22. Yoshida, H.; Ehara, A.; Matsuura, H. Chem. Phys. Lett. 2000, 325, 477-483.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
24. Lee, C.; Yang, W.; Purr, R. G. Phys. Rev. B 1988, 37, 785-789.
25. Ohno, K.; Fukuda, M.; Yoshida, H.; Tamaoki, H.; Matsuura, H. J. Mol. Struct. 2000, 553, 49-59.
26. Kudoh, S.; Takayanagi, M.; Nakara, M. Chem. Phys. Lett. 2000, 322, 363-370.
27. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Consolidated Volume 1; National Bureau of Standards: Washington, D.C., 1972.
28. Inagaki, F.; Tasumi, M.; Miyazawa, T. J. Raman Spectrosc. 1975, 3, 335-343.
29. Furukawa, Y.; Takeuchi, H.; Harada, I.; Tasumi, M. Bull. Chem. Soc. Jpn. 1983, 56, 392-399.
30. Saito, S.; Tasumi, M. J. Raman Spectrosc. 1983, 14, 236-245.
31. Saito, S.; Tasumi, M. J. Raman Spectrosc. 1983, 14, 310-321.
32. Yoshida, H.; Furukawa, Y.; Tasumi, M. J. Mol. Struct. 1989, 194, 279-299.
33. Shimanouchi, T. J. Phys. Chem. Ref. Data 1977, 6, 993-1102 (Tables of Molecular Vibrational Frequencies, Consolidated Volume II).
34. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revisions A.5 and A.9; Gaussian, Inc.; Pittsburgh, PA, 1998.
36. Yoshida, H. Molecular Modeling on Computers - A Guidebook of Molda; Science House: Tokyo, 2000.
37. Wiberg, K. B.; Walters, V.; Colson, S. D. J. Phys. Chem. 1984, 88, 4723-4728.
38. Berney, C. V.; Redington, R. L.; Lin, K. C. J. Chem. Phys. 1970, 53, 1713-1721.
39. Kristyán, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175-180.
40. Miyoshi, E.; Shida, N. Chem. Phys. Lett. 1999, 303, 50-56.
41. Herzberg, G. Molecular Spectra and Molecular Structure, I. Spectra of Diatomic Molecules; Van Nostrand: Princeton, 1950.
42. Klots, T. D. Spectrochim. Acta, Part A 1995, 51, 2307-2324.
43. Chien, J. C. W. Polyacetylene: Chemistry, Physics, and Material Science; Academic Press: New York, 1984.