Excited and ionized states of the ozone molecule with full triples coupled cluster methods

Journal of Chemical Physics

Volumn 131, Issue 19, 2009, Pages

  Musia, Monika ^a   Kucharski, Stanisaw A ^a   Zerzucha, Piotr ^a   Kuś, Tomasz ^b   Bartlett, Rodney J ^b  

^a UNIVERSITY OF SILESIA   (Poland)

^b UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; EQUATION OF MOTION; FOCK SPACES; HAMILTONIAN REALIZATION; IONIZED STATE; MULTI REFERENCE; OZONE MOLECULE; TRIPLE EXCITATION; VERTICAL EXCITATION ENERGY;

ALGEBRA; ELECTRON AFFINITY; IONIZATION POTENTIAL; MATHEMATICAL OPERATORS; OZONE;

EQUATIONS OF MOTION;

EID: 70450273271     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3265770     Document Type: Article

References (106)

1. C. W. von Rosenberg and D. W. Trainor, J. Chem. Phys. 0021-9606 63, 5348 (1975). 10.1063/1.431340
2. N. Swanson and R. J. Celotta, Phys. Rev. Lett. 0031-9007 35, 783 (1975). 10.1103/PhysRevLett.35.783
3. P. G. Burton and M. D. Harvey, Nature (London) 0028-0836 266, 826 (1977). 10.1038/266826a0
4. T. Kleindienst, J. R. Locker, and E. J. Bair, J. Photochem. 0047-2670 12, 67 (1980). 10.1016/0047-2670(80)85082-9
5. J. R. Locker, J. A. Jones, and E. J. Bair, J. Photochem. 0047-2670 36, 235 (1987). 10.1016/0047-2670(87)80015-1
6. J. Shi and J. R. Baker, J. Phys. Chem. 0022-3654 94, 8390 (1990). 10.1021/j100385a004
7. W. D. McGrath, J. M. Maguire, A. Thompson, and J. Trocha-Grimshaw, Chem. Phys. Lett. 0009-2614 102, 59 (1983). 10.1016/0009-2614(83)80658-7
8. K. A. Peterson, R. C. Mayrhofer, and R. C. Woods, J. Chem. Phys. 0021-9606 93, 5020 (1990). 10.1063/1.458639
9. D. W. Arnold, C. Xu, E. H. Kim, and D. M. Neumark, J. Chem. Phys. 0021-9606 101, 912 (1994). 10.1063/1.467745
10. P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 0021-9606 101, 4936 (1994). 10.1063/1.467416
11. P. Borowski, M. Fülscher, P. -A. Malmqvist, and B. O. Roos, Chem. Phys. Lett. 0009-2614 237, 195 (1995). 10.1016/0009-2614(95)00302-K
12. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 0021-9606 103, 6520 (1995). 10.1063/1.470378
13. W. Wenzel, Int. J. Quantum Chem. 0020-7608 70, 613 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5<613::AID-QUA7>3.0.CO;2-Y
14. M. Musia, S. A. Kucharski, and R. J. Bartlett, Adv. Quantum Chem. 0065-3276 47, 209 (2004). 10.1016/S0065-3276(04)47012-9 (Pubitemid 39752279)
15. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 207, 414 (1993). 10.1016/0009-2614(93)89023-B
16. J. D. Watts and R. J. Bartlett, Spectrochim. Acta, Part 55, 495 (1999) and references therein. 10.1016/S1386-1425(98)00258-3 1386-1425
17. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 120, 1715 (2004). 10.1063/1.1632474
18. N. Vaval and S. Pal, J. Chem. Phys. 0021-9606 111, 4051 (1999). 10.1063/1.479706
19. M. Barysz, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 193, 373 (1992). 10.1016/0009-2614(92)85645-Q
20. K. Kowalski, Chem. Phys. Lett. 0009-2614 411, 306 (2005). 10.1016/j.cplett.2005.06.024 (Pubitemid 41042420)
21. Y. Zhao, O. Tishchenko, J. R. Gour, W. Li, J. J. Lutz, P. Piecuch, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 113, 5786 (2009). 10.1021/jp811054n
22. A. Bag, P. U. Manohar, N. Vaval, and S. Pal, J. Chem. Phys. 0021-9606 131, 024102 (2009). 10.1063/1.3167796
23. L. Kong, K. R. Shamasundar, O. Demel, and M. Nooijen, J. Chem. Phys. 0021-9606 130, 114101 (2009). 10.1063/1.3089302
24. J. Čížek, J. Chem. Phys. 0021-9606 45, 4256 (1966). 10.1063/1.1727484
25. J. Čížek, Adv. Chem. Phys. 0065-2385 14, 15 (1969).
26. J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 1050-2947 5, 50 (1972). 10.1103/PhysRevA.5.50
27. R. J. Bartlett, J. Phys. Chem. 0022-3654 93, 1697 (1989) 10.1021/j100342a008; R. J. Bartlett, in Modern Electronic Structure Theory: Part 2, edited by, D. R. Yarkony, (World Scientific, New York, 1995), p. 1047.
28. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH, New York, 1994), Vol. 5, p. 65; J. Paldus and X. Li, Adv. Chem. Phys. 0065-2385 110, 1 (1999). 10.1002/9780470141694.ch1
29. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 86, 7041 (1987) 10.1063/1.452353; J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 89, 3401E (1988). 10.1063/1.455742
30. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 0021-9606 97, 4282 (1992). 10.1063/1.463930
31. M. Musial, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 116, 4382 (2002). 10.1063/1.1445744 (Pubitemid 34405134)
32. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P. -D. Fan, M. Lodriquito, M. J. McGuire, S. A. Kucharski, T. Kuś, and M. Musial, Theor. Chem. Acc. 1432-881X 112, 349 (2004) (and references therein). 10.1007/s00214-004-0567-2 (Pubitemid 40100841)
33. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 0034-6861 79, 291 (2007) and references therein. 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
34. H. J. Monkhorst, Int. J. Quantum Chem., Symp. 0538-821X 11, 421 (1977).
35. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Symp. 0538-821X 18, 225 (1984).
36. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 164, 57 (1989). 10.1016/0009-2614(89)85202-9
37. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 0021-9606 98, 7029 (1993). 10.1063/1.464746
38. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 233, 81 (1995). 10.1016/0009-2614(94)01434-W
39. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 258, 581 (1996). 10.1016/0009-2614(96)00708-7
40. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 0021-9606 101, 3073 (1994). 10.1063/1.467620
41. S. A. Kucharski, M. Wloch, M. Musial, and R. J. Bartlett, J. Chem. Phys. 0021-9606 115, 8263 (2001). 10.1063/1.1416173 (Pubitemid 33084365)
42. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 115, 643 (2001). 10.1063/1.1378323
43. M. Musial and S. A. Kucharski, Struct. Chem. 1040-0400 15, 421 (2004). 10.1023/B:STUC.0000037898.56057.0a
44. M. Musial, Mol. Phys. 0026-8976 103, 2055 (2005). 10.1080/ 00268970500131546
45. M. Musial, K. Kowalska, and R. J. Bartlett, J. Mol. Struct.: THEOCHEM 0166-1280 768, 103 (2006). 10.1016/j.theochem.2006.05.005
46. K. Szopa, M. Musial, and S. A. Kucharski, Int. J. Quantum Chem. 0020-7608 108, 2108 (2008). 10.1002/qua.21718
47. S. Hirata, J. Chem. Phys. 0021-9606 121, 51 (2004). 10.1063/1.1753556
48. M. Musial, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 118, 1128 (2003). 10.1063/1.1527013
49. M. Musial and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 384, 210 (2004). 10.1016/j.cplett.2003.11.059
50. M. Musial, AIP Conf. Proc. 0094-243X 963, 98 (2007). 10.1063/1.2836260
51. M. Kamiya and S. Hirata, J. Chem. Phys. 0021-9606 125, 074111 (2006). 10.1063/1.2244570 (Pubitemid 44267412)
52. M. Musial and R. J. Bartlett, J. Chem. Phys. 0021-9606 119, 1901 (2003). 10.1063/1.1584657
53. M. Musial and R. J. Bartlett, J. Chem. Phys. 0021-9606 127, 024106 (2007). 10.1063/1.2747245
54. M. Kamiya and S. Hirata, J. Chem. Phys. 0021-9606 126, 134112 (2007). 10.1063/1.2715575 (Pubitemid 46550231)
55. J. R. Gour and P. Piecuch, J. Chem. Phys. 0021-9606 125, 234107 (2006). 10.1063/1.2409289 (Pubitemid 46013636)
56. D. Mukherjee and S. Pal, Adv. Quantum Chem. 0065-3276 20, 292 (1989) and references therein; I. Lindgren and D. Mukherjee, Phys. Rep. 0370-1573 151, 93 (1987). 10.1016/0370-1573(87)90073-1
57. B. Jeziorski and J. Paldus, J. Chem. Phys. 0021-9606 90, 2714 (1989). 10.1063/1.455919
58. D. Sinha, S. Mukhopadhyay, and D. Mukherjee, Chem. Phys. Lett. 0009-2614 129, 369 (1986) 10.1016/0009-2614(86)80361-X; S. Pal, M. Rittby, R. J. Bartlett, D. Sinha, and D. Mukherjee, Chem. Phys. Lett. 0009-2614 137, 273 (1987) 10.1016/0009-2614(87)80218-X; R. Chaudhuri, D. Mukhopadhyay, and D. Mukherjee, Chem. Phys. Lett. 0009-2614 162, 393 (1989). 10.1016/0009-2614(89)87064-2
59. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 0021-9606 97, 7600 (1992). 10.1063/1.463480
60. L. Meissner and R. J. Bartlett, J. Chem. Phys. 0021-9606 94, 6670 (1991). 10.1063/1.460295
61. L. Meissner and R. J. Bartlett, J. Chem. Phys. 0021-9606 102, 7490 (1995). 10.1063/1.469080
62. L. Meissner, J. Chem. Phys. 0021-9606 103, 8014 (1995). 10.1063/1.470168
63. L. Meissner, Chem. Phys. Lett. 0009-2614 255, 244 (1996). 10.1016/0009-2614(96)00400-9
64. A. Haque and U. Kaldor, Chem. Phys. Lett. 0009-2614 120, 261 (1985) 10.1016/0009-2614(85)87054-8; U. Kaldor, Theor. Chim. Acta 0040-5744 80, 427 (1991) 10.1007/BF01119664; J. F. Stanton, R. J. Bartlett, and M. Rittby, J. Chem. Phys. 0021-9606 97, 5560 (1992) 10.1063/1.463763; D. E. Bernholdt and R. J. Bartlett, Adv. Quantum Chem. 0065-3276 34, 271 (1999). 10.1016/S0065-3276(08) 60533-X
65. S. Chattopadhyay, A. Mitra, D. Jana, P. Ghosh, and D. Sinha, Chem. Phys. Lett. 0009-2614 361, 298 (2002). 10.1016/S0009-2614(02)00974-0
66. M. Musial and R. J. Bartlett, J. Chem. Phys. 0021-9606 121, 1670 (2004). 10.1063/1.1765096
67. L. Meissner, J. Chem. Phys. 0021-9606 108, 9227 (1998). 10.1063/1.476377
68. M. Musial and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 457, 267 (2008). 10.1016/j.cplett.2008.04.004
69. M. Musial and R. J. Bartlett, J. Chem. Phys. 0021-9606 129, 044101 (2008). 10.1063/1.2952521
70. M. Musial and R. J. Bartlett, J. Chem. Phys. 0021-9606 129, 134105 (2008). 10.1063/1.2982788
71. M. Musial and R. J. Bartlett, J. Chem. Phys. 0021-9606 129, 244111 (2008). 10.1063/1.3046453
72. M. Musial, Chem. Phys. Lett. 0009-2614 470, 358 (2009). 10.1016/j.cplett.2009.01.075
73. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 0021-9606 106, 6441 (1997). 10.1063/1.474000
74. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 0021-9606 107, 6812 (1997). 10.1063/1.474922
75. A. I. Krylov, Chem. Phys. Lett. 0009-2614 338, 375 (2001). 10.1016/S0009-2614(01)00287-1 (Pubitemid 33630745)
76. A. I. Krylov, Acc. Chem. Res. 0001-4842 39, 83 (2006). 10.1021/ar0402006
77. S. V. Levchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 120, 175 (2004). 10.1063/1.1630018
78. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 123, 084107 (2005). 10.1063/1.2006091 (Pubitemid 41417645)
79. A. I. Krylov, J. Phys. Chem. A 1089-5639 109, 10638 (2005). 10.1021/jp0528212
80. L. V. Slipchenko and A. I. Krylov, J. Phys. Chem. A 1089-5639 110, 291 (2006). 10.1021/jp0542827 (Pubitemid 43136730)
81. A. Golubeva, A. V. Nemukhin, L. Harding, S. J. Klippenstein, and A. I. Krylov, J. Phys. Chem. A 1089-5639 111, 13264 (2007). 10.1021/jp0764079
82. T. Kuś and R. J. Bartlett, J. Chem. Phys. 0021-9606 131, 124310 (2009). 10.1063/1.3236843
83. T. Kuś and R. J. Bartlett, J. Chem. Phys. 0021-9606 129, 104301 (2008). 10.1063/1.2975205
84. L. Meissner and P. Malinowski, Phys. Rev. A 1050-2947 61, 062510 (2000). 10.1103/PhysRevA.61.062510
85. M. Musial, L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 122, 224110 (2005). 10.1063/1.1926278 (Pubitemid 40844861)
86. M. Musial and L. Meissner, Collect. Czech. Chem. Commun. 0010-0765 70, 811 (2005). 10.1135/cccc20050811 (Pubitemid 41215260)
87. ACES II program is a product of the Quantum Theory Project, University of Florida, authors: J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balková, M. Musial, D. E. Bernholdt, K. -K. Baeck, H. Sekino, P. Rozyczko, C. Huber, R. J. Bartlett; integral packages included are VMOL (J. Almlöf and P. Taylor), VPROPS (P. R. Taylor), a modified version of ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Jørgensen, and P. R. Taylor).
88. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
89. R. A. Kendall and T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 96, 6796 (1992). 10.1063/1.462569
90. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 103, 4572 (1995). 10.1063/1.470645
91. A. J. Sadlej, Collect. Czech. Chem. Commun. 0010-0765 53, 1995 (1988).
92. A. Banichevich and S. D. Peyerimhoff, Chem. Phys. 0301-0104 174, 93 (1993). 10.1016/0301-0104(93)80054-D
93. S. M. Anderson, J. Morton, and K. Mauersberger, J. Chem. Phys. 0021-9606 93, 3826 (1990). 10.1063/1.458767
94. K. -H. Thunemann, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Spectrosc. 0022-2852 70, 432 (1978). 10.1016/0022-2852(78)90181-9
95. P. Decleva, G. De Alti, and A. Lisini, J. Chem. Phys. 0021-9606 89, 367 (1988). 10.1063/1.455478
96. S. G. Lias, J. E. Bartmess, J. E. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, J. Phys. Chem. Ref. Data 0047-2689 1, 17 (1988).
97. A. Barbe, C. Secroun, and P. Jouve, J. Mol. Spectrosc. 0022-2852 49, 171 (1974). 10.1016/0022-2852(74)90267-7
98. T. Tanaka and Y. Morino, J. Mol. Spectrosc. 0022-2852 33, 538 (1970). 10.1016/0022-2852(70)90148-7
99. O. R. Wulf, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 16, 507 (1930). 10.1073/pnas.16.7.507
100. H. B. Levene, J. -C. Nieh, and J. J. Valentini, J. Chem. Phys. 0021-9606 87, 2583 (1987). 10.1063/1.453097
101. D. H. Katayama, J. Chem. Phys. 0021-9606 71, 815 (1979). 10.1063/1.438371
102. D. H. Katayama, J. Chem. Phys. 0021-9606 85, 6809 (1986). 10.1063/1.451416
103. P. U. Manohar and S. Pal, Chem. Phys. Lett. 0009-2614 438, 321 (2007) 10.1016/j.cplett.2007.02.075; A. Bag, P. U. Manohar, and S. Pal, Comput. Let. 1574-0404 3, 351 (2007).
104. R. Elliott, R. Compton, R. Levis, and S. Matsika, J. Phys. Chem. A 1089-5639 109, 11304 (2005). 10.1021/jp054455s (Pubitemid 43081417)
105. T. Schmelz, G. Chambaud, P. Rosmus, H. Köppel, L. S. Cederbaum, and H. -J. Werner, Chem. Phys. Lett. 0009-2614 183, 209 (1991). 10.1016/0009- 2614(91)80052-Y
106. W. Koch, G. Frenking, G. Steffen, D. Reinen, M. Jansen, and W. Assenmacher, J. Chem. Phys. 0021-9606 99, 1271 (1993). 10.1063/1.465371