Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

Journal of Chemical Physics

Volumn 132, Issue 7, 2010, Pages

  Bytautas, Laimutis ^a   Matsunaga, Nikita ^b   Ruedenberg, Klaus ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b LONG ISLAND UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CORRELATIONS; GROUND STATE; MOLECULAR PHYSICS; RELATIVITY; VIBRATION ANALYSIS;

AB INITIO POTENTIAL ENERGY CURVES; COMPLETE BASIS SET LIMIT; CORE-VALENCE CORRELATION; DISCRETE VARIABLE REPRESENTATION; MEAN ABSOLUTE DEVIATIONS; POTENTIAL ENERGY CURVES; SCHUMANN-RUNGE BAND SYSTEM; VIBRATION-ROTATION SPECTRA;

POTENTIAL ENERGY;

OXYGEN;

ARTICLE; CHEMISTRY; ELECTRON; ROTATION; VIBRATION;

ELECTRONS; OXYGEN; ROTATION; VIBRATION;

EID: 77149166012     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3298376     Document Type: Article

References (105)

1. D. J. Des Marais, Science SCIEAS 0036-8075 289, 1703 (2000).
2. G. C. Dismukes, V. V. Klimov, S. V. Baranov, Yu. N. Kozlov, J. DasGupta, and A. Tyryshkin, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 98, 2170 (2001). 10.1073/pnas.061514798 (Pubitemid 32209454)
3. A. H. Knoll, Geobiology GEOBCZ 1472-4677 1, 3 (2003). 10.1046/j.1472-4669.2003.00002.x
4. J. Raymond and D. Segr̀, Science SCIEAS 0036-8075 311, 1764 (2006). 10.1126/science.1118439
5. K. P. Jensen and U. Ryde, J. Biol. Chem. JBCHA3 0021-9258 279, 14561 (2004). 10.1074/jbc.M314007200 (Pubitemid 38618843)
6. M. J. Paterson, O. Christiansen, F. Jensen, and P. R. Ogilby, Photochem. Photobiol. PHCBAP 0031-8655 82, 1136 (2006). 10.1562/2006-03-17-IR-851 (Pubitemid 44710771)
7. D. H. Parker, Acc. Chem. Res. ACHRE4 0001-4842 33, 563 (2000). 10.1021/ar980012d
8. A. J. Alexander, Z. H. Kim, and R. N. Zare, J. Chem. Phys. JCPSA6 0021-9606 118, 10566 (2003). 10.1063/1.1574511
9. R. Takegami and S. Yabushita, J. Mol. Spectrosc. JMOSA3 0022-2852 229, 63 (2005). 10.1016/j.jms.2004.08.013
10. M. C. G. N. van Vroonhoven and G. C. Groenenboom, J. Chem. Phys. JCPSA6 0021-9606 116, 1954 (2002). 10.1063/1.1427714 (Pubitemid 34159907)
11. M. C. G. N. van Vroonhoven and G. C. Groenenboom, J. Chem. Phys. JCPSA6 0021-9606 117, 5240 (2002). 10.1063/1.1499493
12. R. S. Mulliken, Rev. Mod. Phys. RMPHAT 0034-6861 4, 1 (1932). 10.1103/RevModPhys.4.1
13. R. Rydberg, Z. Phys. ZEPYAA 0044-3328 73, 376 (1931); O. Klein, Z. Phys. ZEPYAA 0044-3328 76, 226 (1932) 10.1007/BF01341814; A. L. G. Rees, Proc. Phys. Soc. London PPSOAU 0370-1328 59, 998 (1947). 10.1088/0959-5309/59/6/310
14. J. T. Vanderslice, E. A. Mason, and W. G. Maisch, J. Chem. Phys. JCPSA6 0021-9606 32, 515 (1960). 10.1063/1.1730727
15. J. Tellinghuisen, Comput. Phys. Commun. CPHCBZ 0010-4655 6, 221 (1973). 10.1016/0010-4655(73)90093-3
16. J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science SCIEAS 0036-8075 324, 1548 (2009). 10.1126/science.1174326
17. P. H. Krupenie, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 1, 423 (1972).
18. T. G. Slanger and P. C. Cosby, J. Phys. Chem. JPCHAX 0022-3654 92, 267 (1988). 10.1021/j100313a008
19. T. G. Slanger and R. A. Copeland, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 103, 4731 (2003). 10.1021/cr0205311
20. V. Schumann, Smithsonian Contrib. Knowl. 29, 1413 (1903).
21. C. Runge, Physica 1, 254 (1921). 0031-8914
22. H. P. Knauss and S. S. Ballard, Phys. Rev. PRVAAH 0096-8250 48, 796 (1935). 10.1103/PhysRev.48.796
23. C. E. Treanor and W. H. Wurster, J. Chem. Phys. JCPSA6 0021-9606 32, 758 (1960). 10.1063/1.1730796
24. D. M. Creek and R. W. Nicholls, Proc. R. Soc. London, Ser. A PRLAAZ 0950-1207 341, 517 (1975). 10.1098/rspa.1975.0006
25. C. P. Chen and D. A. Ramsay, J. Mol. Spectrosc. JMOSA3 0022-2852 160, 512 (1993). 10.1006/jmsp.1993.1197
26. X. Yang and A. M. Wodtke, J. Chem. Phys. JCPSA6 0021-9606 90, 7114 (1989). 10.1063/1.456240
27. R. T. Jongma, S. Shi, and A. M. Wodtke, J. Chem. Phys. JCPSA6 0021-9606 111, 2588 (1999). 10.1063/1.479618
28. B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszevski, S. J. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, J. Phys. Chem. A JPCAFH 1089-5639 108, 9979 (2004). 10.1021/jp047912y
29. P. Brix and G. Herzberg, Can. J. Phys. CJPHAD 0008-4204 32, 110 (1954).
30. C. Pernot, J. Durup, J. -B. Ozenne, J. A. Beswick, P. C. Cosby, and J. T. Moseley, J. Chem. Phys. JCPSA6 0021-9606 71, 2387 (1979). 10.1063/1.438644
31. S. T. Gibson, B. R. Lewis, K. G. Baldwin, and J. H. Carver, J. Chem. Phys. JCPSA6 0021-9606 94, 1060 (1991). 10.1063/1.460062
32. P. C. Cosby and D. L. Huestis, J. Chem. Phys. JCPSA6 0021-9606 97, 6108 (1992). 10.1063/1.463720
33. L. Bytautas, K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 132, 074109 (2010).
34. L. Bytautas, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 127, 164317 (2007). 10.1063/1.2800017 (Pubitemid 350094855)
35. L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 127, 204301 (2007). 10.1063/1.2801989 (Pubitemid 350191697)
36. L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 127, 204313 (2007). 10.1063/1.2805392 (Pubitemid 350191707)
37. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 130, 204101 (2009). 10.1063/1.3139114
38. S. L. Guberman, J. Chem. Phys. JCPSA6 0021-9606 67, 1125 (1977). 10.1063/1.434963
39. A. J. C. Varandas, Chem. Phys. Lett. CHPLBC 0009-2614 443, 398 (2007). 10.1016/j.cplett.2007.06.061 (Pubitemid 47088387)
40. R. P. Saxon and B. Liu, J. Chem. Phys. JCPSA6 0021-9606 67, 5432 (1977). 10.1063/1.434764
41. H. Partridge, C. W. Bauschlicher, Jr., S. R. Langhoff, and P. R. Taylor, J. Chem. Phys. JCPSA6 0021-9606 95, 8292 (1991). 10.1063/1.461309
42. T. Müller, M. Dallos, H. Lischka, Z. Dubrovay, and P. G. Szalay, Theor. Chem. Acc. TCACFW 1432-881X 105, 227 (2001). 10.1007/s002140000210
43. B. Mintz, T. G. Williams, L. Howard, and A. K. Wilson, J. Chem. Phys. JCPSA6 0021-9606 130, 234104 (2009). 10.1063/1.3149387
44. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
45. K. A. Peterson, A. K. Wilson, D. E. Woon, and T. H. Dunning, Jr., Theor. Chem. Acc. TCACFW 1432-881X 97, 251 (1997). 10.1007/s002140050259 (Pubitemid 127136406)
46. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. CHPLBC 0009-2614 286, 243 (1998). 10.1016/S0009-2614(98)00111-0
47. W. Klopper, B. Ruscic, D. P. Tew, F. A. Bischoff, and S. Wolfsegger, Chem. Phys. CMPHC2 0301-0104 356, 14 (2009). 10.1016/j.chemphys.2008.11.013
48. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
49. M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), p. 1167. 10.1016/B978-044451719-7/50084-6
50. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. CMPHC2 0301-0104 71, 41 (1982). 10.1016/0301-0104(82)87004-3
51. M. Douglas and N. M. Kroll, Ann. Phys. ANPYA2 0003-3804 82, 89 (1974). 10.1016/0003-4916(74)90333-9
52. B. A. Hess, Phys. Rev. A PLRAAN 1050-2947 33, 3742 (1986). 10.1103/PhysRevA.33.3742
53. G. Jansen and B. A. Hess, Phys. Rev. A PLRAAN 1050-2947 39, 6016 (1989). 10.1103/PhysRevA.39.6016
54. D. G. Fedorov, S. Koseki, M. W. Schmidt, and M. S. Gordon, Int. Rev. Phys. Chem. IRPCDL 0144-235X 22, 551 (2003). 10.1080/0144235032000101743
55. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. JOSAAH 0030-3941 66, 1010 (1976). 10.1364/JOSA.66.001010
56. A. Rutkowski, J. Phys. B JPAPEH 0953-4075 19, 149 (1986). 10.1088/0022-3700/19/2/005
57. E. Ottschofski and W. Kutzelnigg, J. Chem. Phys. JCPSA6 0021-9606 106, 6634 (1997). 10.1063/1.473663
58. T. Nakajima and K. Hirao, Monatsh. Chem. 136, 965 (2005). 10.1007/s00706-005-0304-0 0026-9247 (Pubitemid 40881091)
59. T. Nakajima and K. Hirao, Chem. Phys. Lett. CHPLBC 0009-2614 302, 383 (1999). 10.1016/S0009-2614(99)00150-5
60. T. Nakajima, K. Koga, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 112, 10142 (2000). 10.1063/1.481654 (Pubitemid 30876822)
61. D. G. Fedorov, T. Nakajima, and K. Hirao, Chem. Phys. Lett. CHPLBC 0009-2614 335, 183 (2001). 10.1016/S0009-2614(01)00023-9 (Pubitemid 33630687)
62. D. G. Fedorov and M. S. Gordon, J. Chem. Phys. JCPSA6 0021-9606 112, 5611 (2000). 10.1063/1.481136
63. C. M. Marian, Rev. Comput. Chem. RCCHEY 1069-3599 17, 99 (2001). 10.1002/0471224413.ch3
64. T. Helgaker, W. Klopper, and D. P. Tew, Mol. Phys. MOPHAM 0026-8976 106, 2107 (2008). 10.1080/00268970802258591
65. T. R. Furlani and H. F. King, J. Chem. Phys. JCPSA6 0021-9606 82, 5577 (1985). 10.1063/1.448967
66. A. Nicklass, K. A. Peterson, A. Berning, H. -J. Werner, and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 112, 5624 (2000). 10.1063/1.481137
67. R. Klotz and S. D. Peyerimhoff, Mol. Phys. MOPHAM 0026-8976 57, 573 (1986). 10.1080/00268978600100421
68. B. F. Minaev, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 1, 3403 (1999). 10.1039/a903404h
69. B. F. Minaev and L. B. Yashchuk, Opt. Spectrosc. OPSUA3 0030-400X 95, 553 (2003). 10.1134/1.1621439
70. E. Wigner and E. E. Witmer, Z. Phys. ZEPYAA 0044-3328 51, 859 (1928). 10.1007/BF01400247
71. F. Hund, Z. Phys. ZEPYAA 0044-3328 63, 723 (1930).
72. 2, and corresponding ions.," RAND Corporation Memorandum No. R-4034-PR, 1964.
73. See supplementary material at http://dx.doi.org/10.1063/1.3298376 E-JCPSA6-132-028004 for additional tables and figures.
74. C. E. Moore, Atomic Energy Levels (National Bureau of Standards, Washington D.C., 1971).
75. O. Vahtras, O. Loboda, B. Minaev, H. Ågren, and K. Ruud, Chem. Phys. CMPHC2 0301-0104 279, 133 (2002). 10.1016/S0301-0104(02)00451-2
76. R. L. Miller, A. G. Suits, P. L. Houston, R. Toumi, J. A. Mack, and A. M. Wodtke, Science SCIEAS 0036-8075 265, 1831 (1994). 10.1126/science.265.5180. 1831
77. P. J. Crutzen, J. U. GrooΒ, C. Brühl, R. Müller, and J. M. Russell III, Science SCIEAS 0036-8075 268, 705 (1995). 10.1126/science.268. 5211.705
78. M. E. Summers, R. R. Conway, D. E. Siskind, M. H. Stevens, D. Offermann, M. Riese, P. Preusse, D. F. Strobel, and J. M. Russell III, Science SCIEAS 0036-8075 277, 1967 (1997). 10.1126/science.277.5334.1967 (Pubitemid 27449133)
79. F. Dayou, M. I. Hernández, J. Campos-Martínez, and R. Hernández-Lamoneda, J. Chem. Phys. JCPSA6 0021-9606 126, 194309 (2007). 10.1063/1.2734966 (Pubitemid 46794124)
80. H. Nakano, J. Chem. Phys. JCPSA6 0021-9606 99, 7983 (1993). 10.1063/1.465674
81. H. Nakano, Chem. Phys. Lett. CHPLBC 0009-2614 207, 372 (1993). 10.1016/0009-2614(93)89016-B
82. R. Hernández-Lamoneda and A. Ramírez-Solís, Chem. Phys. Lett. CHPLBC 0009-2614 321, 191 (2000). 10.1016/S0009-2614(00)00349-3
83. H. Lefebvre-Brion and R. W. Field, Perturbations in the Spectra of Diatomic Molecules (Academic, New York, 1986).
84. J. F. Ogilvie, The Vibrational and Rotational Spectrometry of Diatomic Molecules (Academic, New York, 1998).
85. H. Müller, R. Franke, S. Vogtner, R. Jaquet, and W. Kutzelnigg, Theor. Chem. Acc. TCACFW 1432-881X 100, 85 (1998). 10.1007/s002140050369
86. R. D. Bardo and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 59, 5956 (1973). 10.1063/1.1679964
87. D. F. Feller and K. Ruedenberg, Theor. Chim. Acta TCHAAM 0040-5744 52, 231 (1979). 10.1007/BF00547681
88. M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 71, 3951 (1979). 10.1063/1.438165
89. See, e.g., L. Pauling and E. B. Wilson, Introduction to Quantum Mechanics (McGraw-Hill, New York, 1935).
90. National Institute of Standards and Technology, Physics Laboratory, Physical Reference Data, Atomic Weights and Isotopic Compositions, 2005; http://physics.nist.gov/PhysRefData/Compositions/.
91. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. JCPSA6 0021-9606 82, 1400 (1985). 10.1063/1.448462
92. Z. Bačić and J. C. Light, J. Chem. Phys. JCPSA6 0021-9606 85, 4594 (1986). 10.1063/1.451824
93. D. T. Colbert and W. H. Miller, J. Chem. Phys. JCPSA6 0021-9606 96, 1982 (1992). 10.1063/1.462100
94. B. S. Garbow, J. M. Boyle, J. J. Dongarra, and C. B. Moler, EISPACK Guide Extension Lecture Notes in Computer Science (Springer, New York, Heidelberg, Berlin, 1977), Vol. 51; http://www.netlib.org/eispack/
95. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
96. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 121, 10905 (2004). 10.1063/1.1811603 (Pubitemid 40020630)
97. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 121, 10919 (2004). 10.1063/1.1811604 (Pubitemid 40025615)
98. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 121, 10852 (2004). 10.1063/1.1814937 (Pubitemid 40020626)
99. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 122, 154110 (2005). 10.1063/1.1869493 (Pubitemid 40858257)
100. L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 124, 174304 (2006). 10.1063/1.2194542
101. M. W. Justik, Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem. 104, 134 (2008). 10.1039/b716561g
102. J. Gauss, A. Tajti, M. Kállay, J. F. Stanton, and P. G. Szalay, J. Chem. Phys. JCPSA6 0021-9606 125, 144111 (2006). 10.1063/1.2356465 (Pubitemid 44570777)
103. G. Tarczay, A. G. Császár, W. Klopper, and H. M. Quiney, Mol. Phys. MOPHAM 0026-8976 99, 1769 (2001). 10.1080/00268970110073907 (Pubitemid 35227833)
104. O. L. Polyansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science SCIEAS 0036-8075 299, 539 (2003). 10.1126/science.1079558 (Pubitemid 36135145)
105. S. Hirata, T. Yanai, R. J. Harrison, M. Kamiya, and P. -D. Fan, J. Chem. Phys. JCPSA6 0021-9606 126, 024104 (2007). 10.1063/1.2423005 (Pubitemid 46127250)