Accurate ab initio potential energy curve of F2. III. the vibration rotation spectrum

Journal of Chemical Physics

Volumn 127, Issue 20, 2007, Pages

  Bytautas, L ^a,b   Matsunaga, N ^c   Nagata, T ^a,b   Gordon, M S ^a,b   Ruedenberg, K ^a,b  

^a IOWA STATE UNIVERSITY   (United States)

^b IOWA STATE UNIVERSITY   (United States)

^c LONG ISLAND UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; POTENTIAL ENERGY; RELATIVITY; VIBRATIONAL SPECTROSCOPY;

DISCRETE VARIABLE REPRESENTATION; HIGH RESOLUTION ELECTRONIC SPECTROSCOPY; VIBRATION ROTATION SPECTRUM;

FLUORINE;

FLUORINE;

ARTICLE; CHEMISTRY; METHODOLOGY; QUANTUM THEORY; ROTATION; SPECTROSCOPY; THERMODYNAMICS; VIBRATION;

FLUORINE; QUANTUM THEORY; ROTATION; SPECTRUM ANALYSIS; THERMODYNAMICS; VIBRATION;

EID: 36549087630     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2805392     Document Type: Article

References (138)

1. L. Bytautas, T. Nagata, M. S. Gordon, and K. Ruedenberg J. Chem. Phys. 127, 164317 (2007).
2. L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. 127, 204301 (2007).
3. M. Born and J. R. Oppenheimer, Ann. Phys. 84, 457 (1927).
4. P. G. Mezey, Potential Energy Hypersurfaces (Elsevier, New York, 1979).
5. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Surfaces (Wiley, New York, 1984).
6. P. Pechukas, J. Chem. Phys. 64, 1516 (1976).
7. P. G. Mezey, J. Am. Chem. Soc. 112, 3791 (1990).
8. L. J. Schaad and J. Hu, J. Am. Chem. Soc. 120, 1571 (1998).
9. L. Bytautas and D. J. Klein, Int. J. Quantum Chem. 70, 205 (1998).
10. H. Eyring, J. Chem. Phys. 3, 107 (1935).
11. E. Wigner, J. Chem. Phys. 5, 720 (1937).
12. W. H. Miller, Acc. Chem. Res. 9, 306 (1976).
13. D. G. Truhlar, Annu. Rev. Phys. Chem. 35, 159 (1984).
14. T. Komatsuzaki and R. S. Berry, Proc. Natl. Acad. Sci. U.S.A. 98, 7666 (2001).
15. E. Pollak and P. Talkner, Chaos 15, 026116 (2005).
16. K. M. Kuhler, D. G. Truhlar, and A. D. Isaacson, J. Chem. Phys. 104, 4664 (1996).
17. B. Njegic and M. S. Gordon, J. Chem. Phys. 125, 224102 (2006).
18. J. M. Bowman, J. Chem. Phys. 68, 608 (1978).
19. R. A. Marcus, J. Chem. Phys. 41, 610 (1964).
20. D. K. Hoffman, R. S. Nord, and K. Ruedenberg, Theor. Chim. Acta 69, 265 (1986).
21. D. J. Wales, Int. J. Mod. Phys. B 19, 2877 (2005).
22. J. A. Pople, Rev. Mod. Phys. 71, 1267 (1999).
23. R. J. Le Roy, Mol. Spectrosc. (Chem. Soc., London) 1, 113 (1973).
24. W. T. Zemke, W. C. Stwalley, J. A. Coxon, and P. G. Hajigeorgiou, Chem. Phys. Lett. 177, 412 (1991).
25. Z. Xie, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 224307 (2005).
26. J. Brandão, C. Mogo, and B. C. Silva, J. Chem. Phys. 121, 8861 (2004).
27. A. J. C. Varandas and P. Piecuch, Chem. Phys. Lett. 430, 448 (2006).
28. R. Rydberg, Z. Phys. 0044-3328 73, 376 (1931); O. Klein, Z. Phys. 0044-3328 10.1007/BF01341814 76, 226 (1932); A. L. G. Rees, Proc. Phys. Soc. London 59, 998 (1947).
29. R. Rydberg, Z. Phys. 0044-3328 73, 376 (1931); O. Klein, Z. Phys. 0044-3328 10.1007/BF01341814 76, 226 (1932); A. L. G. Rees, Proc. Phys. Soc. London 59, 998 (1947).
30. R. Rydberg, Z. Phys. 0044-3328 73, 376 (1931); O. Klein, Z. Phys. 0044-3328 10.1007/BF01341814 76, 226 (1932); A. L. G. Rees, Proc. Phys. Soc. London 59, 998 (1947).
31. J. Tellinghuisen, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(72) 90202-0 44, 194 (1972); J. Tellinghuisen, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(73)90093-3 6, 221 (1973); J. E. Blackwood, G. A. Robinson, and M. R. H. Rudge, J. Phys. B 33, 1185 (2000).
32. J. Tellinghuisen, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(72) 90202-0 44, 194 (1972); J. Tellinghuisen, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(73)90093-3 6, 221 (1973); J. E. Blackwood, G. A. Robinson, and M. R. H. Rudge, J. Phys. B 33, 1185 (2000).
33. J. Tellinghuisen, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(72) 90202-0 44, 194 (1972); J. Tellinghuisen, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(73)90093-3 6, 221 (1973); J. E. Blackwood, G. A. Robinson, and M. R. H. Rudge, J. Phys. B 33, 1185 (2000).
34. R. J. Le Roy, Y. Huang, and C. Jary, J. Chem. Phys. 125, 164310 (2006).
35. P. M. Morse, Phys. Rev. 34, 57 (1929).
36. Y. P. Varshni, Rev. Mod. Phys. 29, 664 (1957).
37. A. A. Zavitsas, J. Am. Chem. Soc. 113, 4755 (1991).
38. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure Vol. IV (Van Nostrand Reinhold Company, New York, 1979).
39. J. F. Ogilvie, The Vibrational and Rotational Spectrometry of Diatomic Molecules (Academic Press, New York, 1998).
40. W. Koos and L. Wolniewicz, J. Mol. Spectrosc. 54, 303 (1975).
41. R. E. Moss and L. Valenzano, Mol. Phys. 101, 2635 (2003).
42. J. Carbonell, R. Lazauskas, D. Delande, L. Hilico, and S. Kilic, Europhys. Lett. 64, 316 (2003).
43. J. M. Taylor, Z.-C. Yan, A. Dalgarno, and J. F. Babb, Mol. Phys. 97, 25 (1999).
44. R. Jaquet, W. Cencek, W. Kutzelnigg, and J. Rychlewski, J. Chem. Phys. 108, 2837 (1998).
45. O. L. Polyansky and J. Tennyson, J. Chem. Phys. 110, 5056 (1999).
46. S. Bubin and L. Adamowicz, J. Chem. Phys. 125, 064309 (2006).
47. S. Bubin, L. Adamowicz, and M. Molski, J. Chem. Phys. 123, 134310 (2005).
48. J. M. L. Martin, Chem. Phys. Lett. 303, 399 (1999).
49. R. J. Gdanitz, Chem. Phys. Lett. 312, 578 (1999).
50. O. L. Polyansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science 299, 539 (2003).
51. P. Piecuch, S. A. Kucharski, V. Špirko, and K. Kowalski, J. Chem. Phys. 115, 5796 (2001).
52. X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002).
53. H. Müller, R. Franke, S. Vogtner, R. Jaquet, and W. Kutzelnigg, Theor. Chem. Acc. 100, 85 (1998).
54. W. Cardoen and R. J. Gdanitz, J. Chem. Phys. 123, 024304 (2005).
55. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987).
56. X. Li and J. Paldus, J. Chem. Phys. 113, 9966 (2000).
57. M. Nooijen and R. J. Le Roy, J. Mol. Struct.: THEOCHEM 768, 25 (2006).
58. R. J. Gdanitz, Chem. Phys. Lett. 283, 253 (1998).
59. C. Angeli, C. J. Calzado, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 124, 234109 (2006).
60. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, Chem. Phys. Lett. 317, 472 (2000).
61. A. D. McLean, B. Liu, and G. S. Chandler, J. Chem. Phys. 97, 8459 (1992).
62. T. A. Ruden, T. Helgaker, P. Jørgensen, and J. Olsen, J. Chem. Phys. 121, 5874 (2004).
63. M. Heckert, M. Kállay, D. P. Tew, W. Klopper, and J. Gauss, J. Chem. Phys. 125, 044108 (2006).
64. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 148, 205 (1988).
65. K. A. Peterson, R. A. Kendall, and T. H. Dunning, Jr., J. Chem. Phys. 99, 9790 (1993).
66. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 95, 6652 (1991).
67. A. L. Wulfov, Chem. Phys. Lett. 263, 79 (1996).
68. J. Mášik, I. Hubač, and P. Mach, J. Chem. Phys. 108, 6571 (1998).
69. O. Živn and J. Czernek, Chem. Phys. Lett. 308, 165 (1999).
70. H. Stoll, Chem. Phys. Lett. 376, 141 (2003).
71. U. Louderaj, M. K. Harbola, and N. Sathyamurthy, Chem. Phys. Lett. 366, 88 (2002).
72. R. Baer and D. Neuhauser, Phys. Rev. Lett. 94, 043002 (2005).
73. H.-J. Werner and P. J. Knowles, Theor. Chim. Acta 78, 175 (1990).
74. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
75. H.-J. Werner, Mol. Phys. 89, 645 (1996).
76. J. Sánchez-Marín, I. Nebot-Gil, D. Maynau, and J. P. Malrieu, Theor. Chim. Acta 92, 241 (1995).
77. X. Li and J. Paldus, J. Chem. Phys. 124, 174101 (2006).
78. K. A. Peterson, A. K. Wilson, D. E. Woon, and T. H. Dunning, Jr., Theor. Chem. Acc. 97, 251 (1997).
79. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007).
80. M. Urban and J. Noga, Mol. Phys. 0026-8976 10.1080/00268977900102691 38, 1621 (1979); M. Urban, J. Noga, and V. Kellö, Theor. Chim. Acta 62, 549 (1983).
81. M. Urban and J. Noga, Mol. Phys. 0026-8976 10.1080/00268977900102691 38, 1621 (1979); M. Urban, J. Noga, and V. Kellö, Theor. Chim. Acta 62, 549 (1983).
82. J. Pittner, J. Šmydke, P. Čársky, and I. Hubač, J. Mol. Struct.: THEOCHEM 547, 239 (2001).
83. H. Moriyama, Y. Wasada-Tsutsui, M. Sekiya, and H. Tatewaki, J. Chem. Phys. 118, 5413 (2003).
84. G. Das and A. C. Wahl, J. Chem. Phys. 56, 3532 (1972).
85. K. Jankowski, R. Becherer, P. Scharf, H. Schiffer, and R. Ahlrichs, J. Chem. Phys. 82, 1413 (1985).
86. D. C. Cartwright and P. J. Hay, Chem. Phys. 114, 305 (1987).
87. J.-P. Daudey, J.-L. Heully, and J.-P. Malrieu, J. Chem. Phys. 99, 1240 (1993).
88. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000).
89. V. Sychrovsk, P. Čársky, and H. Lischka, Int. J. Quantum Chem. 76, 185 (2000).
90. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001).
91. A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002).
92. K. Kowalski, J. Chem. Phys. 123, 014102 (2005).
93. L. Meissner, J. Gryniaków, and I. Hubač, Mol. Phys. 103, 2173 (2005).
94. P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 418, 467 (2006).
95. M. Woch, M. D. Lodriguito, P. Piecuch, and J. R. Gour, Mol. Phys. 104, 2149 (2006).
96. M. Musia and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1926273 122, 224102 (2005); R. J. Bartlett and M. Musia, J. Chem. Phys. 125, 204105 (2006).
97. M. Musia and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1926273 122, 224102 (2005); R. J. Bartlett and M. Musia, J. Chem. Phys. 125, 204105 (2006).
98. V. V. Ivanov, L. Adamowicz, and D. I. Lyakh, Int. J. Quantum Chem. 106, 2875 (2006).
99. X. Li and J. Paldus, J. Chem. Phys. 125, 164107 (2006).
100. J. Yang, Y. Hao, J. Li, C. Zhou, and Y. Mo, J. Chem. Phys. 122, 134308 (2005).
101. E. A. Colbourn, M. Dagenais, A. E. Douglas, and J. W. Raymonda, Can. J. Phys. 54, 1343 (1976).
102. Potential Energy Surfaces: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry, Lecture Notes in Chemistry Vol. 71, edited by, A. F. Sax, (Springer, New York, 1999); N. Sathyamurthy, Comput. Phys. Rep. 0167-7977 10.1016/0167-7977(85)90007-3 3, 1 (1985); D. Steele, E. R. Lippincott, and T. Vanderslice, Rev. Mod. Phys. 34, 239 (1962).
103. Potential Energy Surfaces: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry, Lecture Notes in Chemistry Vol. 71, edited by, A. F. Sax, (Springer, New York, 1999); N. Sathyamurthy, Comput. Phys. Rep. 0167-7977 10.1016/0167-7977(85)90007-3 3, 1 (1985); D. Steele, E. R. Lippincott, and T. Vanderslice, Rev. Mod. Phys. 34, 239 (1962).
104. Potential Energy Surfaces: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry, Lecture Notes in Chemistry Vol. 71, edited by, A. F. Sax, (Springer, New York, 1999); N. Sathyamurthy, Comput. Phys. Rep. 0167-7977 10.1016/0167-7977(85)90007-3 3, 1 (1985); D. Steele, E. R. Lippincott, and T. Vanderslice, Rev. Mod. Phys. 34, 239 (1962).
105. R. D. Bardo and K. Ruedenberg, J. Chem. Phys. 59, 5956 (1973).
106. D. F. Feller and K. Ruedenberg, Theor. Chim. Acta 52, 231 (1979).
107. M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. 71, 3951 (1979).
108. R. C. Raffenetti, J. Chem. Phys. 59, 5936 (1973).
109. R. C. Raffenetti and K. Ruedenberg, " Even-tempered exponential representations of atomic self-consistent-field wavefunctions., " USAEC Research and Development Report No. 1S 3195 (Ames Laboratory, USAEC, Iowa State University, Ames, IA, 1973).
110. X. Chu and A. Dalgarno, J. Chem. Phys. 121, 4083 (2004).
111. See, e.g., L. Pauling and E. B. Wilson, Introduction to Quantum Mechanics (McGraw-Hill, New York, 1935).
112. National Institute of Standards and Technology, Physics Laboratory, Physical Reference Data, Atomic Weights and Isotopic Compositions (2005); http://physics.nist.gov/physrefdata/compositions/
113. National Institute of Standards and Technology, Physics Laboratory, Physical Reference Data, Atomic Weights and Isotopic Compositions (2005); http://physics.nist.gov/physrefdata/compositions/
114. Z. Bacic and J. C. Light, J. Chem. Phys. 85, 4594 (1986).
115. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
116. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
117. B. S. Garbow, J. M. Boyle, J. J. Dongarra, and C. B. Moler, EISPACK Guide Extension Lecture Notes in Computer Science (Springer-Verlag, New York, 1977), Vol. 51; http://www.netlib.org/eispack/
118. B. S. Garbow, J. M. Boyle, J. J. Dongarra, and C. B. Moler, EISPACK Guide Extension Lecture Notes in Computer Science (Springer-Verlag, New York, 1977), Vol. 51; http://www.netlib.org/eispack/
119. J. L. Dunham, Phys. Rev. 41, 721 (1932).
120. G. Herzberg, Spectra of Diatomic Molecules, Molecular Spectra and Molecular Structure Vol. I (Krieger, Malabar, 1989).
121. D. K. W. Mok, R. Neumann, and N. C. Handy, J. Phys. Chem. 100, 6225 (1996).
122. R. Z. Martínez, D. Bermejo, J. Santos, and P. Cancio, J. Mol. Spectrosc. 168, 343 (1994).
123. H. G. M. Edwards, D. A. Long, and R. Love, in Advances in Raman Spectroscopy, edited by, J. P. Mathieu, (Heyden, London, 1972), Vol. 1, pp. 514-515.
124. W. Stricker and I. G. Hochenbleicher, Z. Naturforsch. A 28, 27 (1973).
125. J. Berkowitz, W. A. Chupka, P. M. Guyon, J. H. Holloway, and R. Spohr, J. Chem. Phys. 54, 5165 (1971).
126. J. G. Stamper and R. F. Barrow, Trans. Faraday Soc. 54, 1952 (1958).
127. H. G. M. Edwards, E. A. M. Good, and D. A. Long, J. Chem. Soc., Faraday Trans. 2 72, 984 (1976).
128. H. H. Claassen, H. Selig, and J. Shamir, Appl. Spectrosc. 23, 8 (1969).
129. D. Andrychuk, Can. J. Phys. 29, 151 (1951).
130. G. V. Calder and K. Ruedenberg, J. Chem. Phys. 49, 5399 (1968).
131. F. Pawowski, P. Jørgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K. L. Bak, and J. F. Stanton, J. Chem. Phys. 116, 6482 (2002).
132. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 121, 10905 (2004).
133. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 121, 10919 (2004).
134. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 121, 10852 (2004).
135. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 122, 154110 (2005).
136. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 124, 174304 (2006).
137. S. Hirata, T. Yanai, R. J. Harrison, M. Kamiya, and P.-D. Fan, J. Chem. Phys. 126, 024104 (2007).
138. A. J. C. Varandas, Chem. Phys. Lett. 443, 398 (2007).