Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region

Journal of Physical Chemistry A

Volumn 105, Issue 20, 2001, Pages 4953-4962

  Matsuzawa, Nobuyuki N ^a   Ishitani, Akihiko ^a   Dixon, David A ^b   Uda, Tsuyoshi ^c  

^a ASSOCIATION OF SUPER ADVANCED ELECTRONICS TECHNOLOGIES ASET   (Japan)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c NATL INST FOR ADV INTERDISC RES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; BENZENE; ELECTRONIC STRUCTURE; ETHYLENE; FORMALDEHYDE; METHANE; PROBABILITY DENSITY FUNCTION; ULTRAVIOLET RADIATION; VACUUM APPLICATIONS;

VACUUM ULTRAVIOLET REGION;

MOLECULAR DYNAMICS;

EID: 0035942882     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003937v     Document Type: Article

References (105)

1. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
2. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
3. Parr, R. G.; Wang W. Density-Functional Theory of Atoms and Molecules, Oxford University Press: Oxford, 1989.
4. Chong, D. P., Ed. Recent Advances in Density Functional Methods, Part 1; World Scientific: Singapore, 1995.
5. Ando, T. Z. Phys. B 1977, 26, 263.
6. Zangwill, A.; Soven, P. Phys. Rev. A 1980, 21, 1561.
7. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997.
8. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
9. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
10. International Technology Road map for Semiconductors, 1999 Edition, International Sematech, Austin, Texas, 1999, or http://notes.sematech.org/1999_SIA_Road map/Home.htm.
11. Casida, M. E.; Casida, K. C.; Salahub, D. R. Int. J. Quantum Chem. 1998, 70, 933.
12. Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1999, 104, 5134.
13. Sadlej, A. J. Theor. Chim. Acta 1991, 79, 123.
14. Bauernschmitt, R.; Häser, M.; Treutler, O.; Ahlrichs, R. Chem. Phys. Lett. 1997, 264, 573.
15. Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889.
16. Wiberg, K. B.; Stratmann, R. E.; Frisch, M. J. Chem. Phys. Lett. 1998, 297, 60.
17. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
18. Handy, N. C.; Tozer, D. J. J. Comput. Chem. 1999, 20, 106.
19. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180.
20. Görling, A.; Heinze, J. H.; Ruzankin, S. P.; Staufer, M.; Rösch, N. J. Chem. Phys. 1999, 110, 2785.
21. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
22. Hirata, S.; Head-Gordon, M.; Bartlett, R. J. J. Chem. Phys. 1999, 111, 10774.
23. Cai, Z.-L.; Reimers, J. R. J. Chem. Phys. 2000, 112, 527.
24. Van Gisbergen, S. J. A.; Kootstra, F.; Schipper, P. R. T.; Gritsenko, P. V.; Snijders, J. G.; Baerands, E. J. Phys. Rev. A 1998, 57, 2556
25. Van Caillie, C.; Amos, R. D. Chem. Phys. Lett. 2000, 317, 159.
26. Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Phys. Rev. Lett. 1996, 76, 1212.
27. Petersilka, M.; Gross, E. K. U. Int. J. Quantum Chem. Symp. 1996, 30, 1393.
28. van Gisbergen, S. J. A.; Groeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 6835.
29. Spanget-Larsen, J.; Thulstrup, E. W.; Waluk, J. Chem. Phys. 2000, 254, 135.
30. Hirata, S.; Lee, T. J.; Head-Gordon, M. J. Chem. Phys. 1999, 111, 8904.
31. van Gisbergen, S. J. A.; Rosa, A.; Ricciardi, G.; Baerends, E. J. J. Chem. Phys. 1999, 111, 2499.
32. Sundholm, D. Chem. Phys. Lett. 1999, 302, 480.
33. Bauernschmitt, R.; Ahlrichs, R.; Hennrich, F. H.; Kappes, M. M. J. Am. Chem. Soc. 1998, 120, 5052.
34. 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.; Baboul, A. G.; 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; Gaussian, Inc.: Pittsburgh, PA, 1998.
35. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
36. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
37. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
38. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
39. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
40. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
41. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
42. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
43. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
44. For some cases, we also performed geometry optimization at the HF/6-31G* level.
45. Pople, J. A.; Seeger, R.; Krishnan, R. Int. J. Quantum Chem. Symp. 1977, 11, 149.
46. Krishnan, R.; Schlegel, H. B.; Pople, J. A. J. Chem. Phys. 1980, 72, 4654.
47. Raghavachari, K.; Pople, J. A. Int. J. Quantum Chem. 1981, 20, 167.
48. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
49. Dunning, T. H., Jr. J. Chem. Phys. 1970, 53, 2823.
50. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
51. Schaefer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
52. Schaefer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1992, 100, 5829.
53. Dunning, T. H.; Hay, P. J. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press, 1977; Vol. 3.
54. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the William R. Wiley Environmental and Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA, and funded by the U.S. Department of Energy. Contact David Feller at david.feller@pnl.gov for further information.
55. 37 with exponents of ζ(s) = 0.025 26 and ζ(p) = 0.102.
56. Chutjian, A. J. Chem. Phys. 1974, 61, 4279.
57. Job, V. A.; Sethuraman, V.; Innes, K. K. J. Mol. Spectrosc. 1969, 30, 365.
58. Raynes, W. T. J. Chem. Phys. 1964, 41, 3020.
59. Raynes, W. T. J. Chem. Phys. 1966, 44, 2755.
60. Clouthier, D. J.; Ramsay, D. A. Annu. Rev. Phys. Chem. 1983, 34, 31.
61. Mentall, J. E.; Gentieu, E. P.; Krauss, M.; Neumann, D. J. Chem. Phys. 1971, 55, 5471.
62. Cooper, G.; Anderson, J. E.; Brion, C. E. Chem. Phys. 1996, 209, 61.
63. Brint, P.; Connerade, J. P.; Mayhew, C.; Sommer, K. J. Chem. Soc., Faraday Trans. 2 1985, 81, 1643.
64. Harding, L. B.; Goddard, W. A., III J. Am. Chem. Soc. 1977, 99, 677.
65. This value of the experimental oscillator strength is from ref 64, and is based on the assignment by the authors of that article using an unpublished experimental spectra of formaldehyde obtained by A. Chutjian.
66. Gwaltney, S. R.; Bartlett, R. J. Chem. Phys. Lett. 1995, 241, 26.
67. Nakatsuji, H.; Ohta, K.; Hirano, K. J. Chem. Phys. 1981, 75, 2952.
68. Langhoff, S. R.; Davidson, E. R. J. Chem. Phys. 1976, 64, 4699.
69. Dunning, T. H., Jr.; McKoy, V. J. Chem. Phys. 1968, 48, 5263.
70. van Gisbergen, S. J. A.; Osinga, V. P.; Gritsenko, O. V.; van Leeuwen, R.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105, 3142.
71. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
72. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
73. Perdew, J. P.; Ernzerhof, M. J. Chem. Phys. 1996, 105, 9982.
74. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264.
75. Weiss, M. J.; Kuzatt, C. E.; Mielozarek, S. J. Chem. Phys. 1971, 54, 4147.
76. Suto, M.; Wang, X, Lee, L. C. J. Chem. Phys. 1986, 85, 4228.
77. The experimental oscillator strengths listed in Tables 4, 7, 8, and 10 contain Franck - Condon factors, whereas our calculated values are for a vertical excitation and the vibrational overlap is assumed to be unity. Thus, some care is required when making comparisons between theoretical and experimental oscillator strengths as the latter does include Franck - Condon factors. We note that the Franck - Condon factors become close to unity as the size of the molecule increases. Yonezawa, T.; Nagata, C.; Imamura, A.; Kato, H.; Morokuma, T. Introduction of Quantum Chemistry; Kagaku Dojin: Kyoto, 1983; 3rd ed., p 482.
78. Casida, M. E.; Salahub, D. R. J. Chem. Phys. 2000, 113, 8918.
79. Koch, E. E.; Otto, A. Chem. Phys. Lett. 1972, 12, 476.
80. Willkinson, P. G. Can. J. Phys. 1956, 34, 596.
81. Pantos, E.; Philis, J.; Bolovinos, A. J. Mol. Spectrosc. 1978, 72, 36.
82. Bonneau, R.; Joussot-Dubien, J.; Bensasson, R. Chem. Phys. Lett. 1969, 3, 353.
83. Birks, J. B. Chem. Phys. Lett. 1969, 3, 567.
84. Values tabulated in Lorentzon, J.; Malmquist, P.-A.; Fulscher, M.; Roos, B. O. Theor. Chim. Acta 1995, 91, 91.
85. Buenker, R. J.; Whitten, J. L.; Petke, J. D. J. Chem. Phys. 1968, 49, 2261.
86. Hay, P. J.; Shavitt, I. J. Chem. Phys. 1974, 60, 2865.
87. Christiansen, O.; Koch, H.; Jørgensen, P.; Helgaker, T. Chem. Phys. Lett. 1996, 263, 530.
88. Pickett, L. W.; Muntz, M.; McPherson, E. J. Am. Chem. Soc. 1951, 73, 4862.
89. Hammond, V. J.; Price, W. C. Trans. Faraday Soc. 1955, 51, 605.
90. Quemerais, A.; Morlais, M.; Robin, S. C. R. Acad. Sci., Paris B 1967, 265, 649.
91. Philis, J.; Bolovinos, A.; Andritsopoulos, G.; Pantos, E.; Tsekeris, P. J. Phys. B 1981, 14, 3621.
92. These experimental oscillator strengths were not obtained by the most accurate experimental method, dipole (e,e) spectroscopy. On the basis of the differences between the experimental values from dipole (e,e) spectroscopy and those of other conventional experimental methods as shown in Table 4 for formaldehyde, the experimental oscillator strengths of benzene (Table 7), ethylene (Table 8), and methane (Table 10) may not be as reliable as one would like.
93. Del Bene, J. E.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 6051.
94. Values tabulated in Serrano-Andrés, L.; Merchán, M.; Nebot-Gill, I.; Lindh, R.; Ross, B. O. J. Chem. Phys. 1993, 98, 3151.
95. Watts, J. D.; Gwaltney, S. R.; Bartlett, R. J. J. Chem. Phys. 1996, 105, 6979.
96. Curtis, M. G.; Walker, I. C. J. Chem. Soc., Faraday Trans. 1989, 85, 659.
97. Mebel, A. M.; Lin, S.-H.; Chang, C.-H. J. Chem. Phys. 1997, 106, 2612.
98. Koch, E. E.; Skibowski, M. Chem. Phys. Lett. 1971, 9, 429.
99. Lombos, B. A.; Sauvageau, P.; Sandorfy, C. J. Mol. Spectrosc. 1967, 24, 253.
100. Dillon, M. A.; Wang, R.-G.; Spence, D. J. Chem. Phys. 1984, 80, 5581.
101. Arduengo, A. J., III.; Bock, H.; Chen, H.; Denk, M.; Dixon, D. A.; Green, J. C.; Herrmann, W. A.; Jones, N. L.; Wagner M.; West, R. J. Am. Chem. Soc. 1994, 116, 6641.
102. Stowasser R.; Hoffmann, R. J. Am. Chem. Soc. 1999, 121, 3414.
103. Garza, J.; Nichols J.; Dixon, D. A. J. Chem. Phys. 2000, 112, 7880.
104. Garza, J.; Nichols J.; Dixon, D. A. J. Chem. Phys. 2000, 113, 6029.
105. Vargas, R.; Garza, J.; Dixon D. A.; Nichols, J. A. J. Chem. Phys. 2001, 114, 639.