Explicitly correlated composite thermochemistry of transition metal species

Journal of Chemical Physics

Volumn 139, Issue 9, 2013, Pages

  Bross, David H ^a   Hill, J Grant ^b   Werner, H J ^c   Peterson, Kirk A ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b UNIVERSITY OF GLASGOW   (United Kingdom)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION METALS; COMPLETE BASIS SET LIMIT; CORRELATION CONSISTENT BASIS SETS; COUPLED-CLUSTER METHODS; EXPERIMENTAL UNCERTAINTY; HIGHER ORDER CORRELATION; ROOT MEAN SQUARE DEVIATIONS; TRANSITION METAL ATOMS;

ATOMIZATION; ELECTRIC CIRCUIT BREAKERS; EXTRAPOLATION; MOLECULES;

TRANSITION METALS;

EID: 84903362737     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4818725     Document Type: Article

References (85)

1. K. A. Peterson, D. Feller, and D. A. Dixon, Theor. Chem. Acc. 131, 1 (2012). 10.1007/s00214-011-1079-5
2. D. Feller, K. A. Peterson, and D. A. Dixon, Mol. Phys. 110, 2381 (2012). 10.1080/00268976.2012.684897
3. D. A. Dixon, D. Feller, and K. A. Peterson, in Annual Reports in Computational Chemistry, edited by, R. A. Wheeler, and, G. S. Tschumper, (Elsevier, Amsterdam, 2012), Vol. 8, p. 1.
4. N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson, and T. R. Cundari, J. Phys. Chem. A 111, 11269 (2007). 10.1021/jp0715023
5. W. Jiang, N. J. DeYonker, J. J. Determan, and A. K. Wilson, J. Phys. Chem. A 116, 870 (2012). 10.1021/jp205710e
6. N. Mayhall, K. Raghavachari, P. C. Redfern, and L. A. Curtiss, J. Phys. Chem. A 113, 5170 (2009). 10.1021/jp809179q
7. D. Feller, K. A. Peterson, and D. A. Dixon, J. Chem. Phys. 129, 204105 (2008). 10.1063/1.3008061
8. S. Li, J. M. Hennigan, D. A. Dixon, and K. A. Peterson, J. Phys. Chem. A 113, 7861 (2009). 10.1021/jp810182a
9. S. Li, C. L. Guenther, M. S. Kelley, and D. A. Dixon, J. Phys. Chem. C 115, 8072 (2011). 10.1021/jp111031x
10. R. Craciun, R. T. Long, D. A. Dixon, and K. O. Christe, J. Phys. Chem. A 114, 7571 (2010). 10.1021/jp1022949
11. R. Craciun, A. J. Vincent, K. H. Shaughnessy, and D. A. Dixon, Inorg. Chem. 49, 5546 (2010). 10.1021/ic1004853
12. B. Chan, A. Karton, K. Raghavachari, and L. Radom, J. Chem. Theory Comput. 8, 3159 (2012). 10.1021/ct300495m
13. T. Hughes, J. Harvey, and R. Friesner, Phys. Chem. Chem. Phys. 14, 7724 (2012). 10.1039/c2cp40220c
14. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). 10.1063/1.3054300
15. W. Klopper, F. R. Manby, S. Ten-No, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427 (2006). 10.1080/01442350600799921
16. H.-J. Werner, G. Knizia, T. B. Adler, and O. Marchetti, Z. Phys. Chem. 224, 493 (2010). 10.1524/zpch.2010.6120
17. D. P. Tew, C. Hättig, R. A. Bachorz, and W. Klopper, in Recent Progress in Coupled Cluster Methods, edited by, P. Cársky, J. Paldus, and, J. Pittner, (Springer, Dordrecht, 2010).
18. H.-J. Werner, T. B. Adler, G. Knizia, and F. R. Manby, in Recent Progress in Coupled Cluster Methods, edited by, P. Cársky, J. Paldus, and, J. Pittner, (Springer, Dordrecht, 2010).
19. L. Kong, F. A. Bischoff, and E. F. Valeev, Chem. Rev. 112, 75 (2012). 10.1021/cr200204r
20. C. Hättig, W. Klopper, A. Köhn, and D. P. Tew, Chem. Rev. 112, 4 (2012). 10.1021/cr200168z
21. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
22. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106 (2000). 10.1063/1.480886
23. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005). 10.1063/1.1998907
24. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 125, 074110 (2006). 10.1063/1.2335444
25. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
26. T. H. Dunning Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373
27. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
28. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
29. K. A. Peterson and T. H. Dunning Jr., J. Chem. Phys. 117, 10548 (2002). 10.1063/1.1520138
30. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618
31. H.-J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. 126, 164102 (2007). 10.1063/1.2712434
32. S. Ten-no, J. Chem. Phys. 121, 117 (2004). 10.1063/1.1757439
33. S. Ten-no, Chem. Phys. Lett. 398, 56 (2004). 10.1016/j.cplett.2004.09.041
34. F. Weigend, J. Comput. Chem. 29, 167 (2008). 10.1002/jcc.20702
35. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002). 10.1063/1.1445115
36. C. Hättig, Phys. Chem. Chem. Phys. 7, 59 (2005). 10.1039/b415208e
37. J. G. Hill and J. A. Platts, J. Chem. Phys. 128, 044104 (2008). 10.1063/1.2826348
38. E. F. Valeev, Chem. Phys. Lett. 395, 190 (2004). 10.1016/j.cplett.2004. 07.061
39. K. E. Yousaf and K. A. Peterson, Chem. Phys. Lett. 476, 303 (2009). 10.1016/j.cplett.2009.06.003
40. G. Knizia and H.-J. Werner, J. Chem. Phys. 128, 154103 (2008). 10.1063/1.2889388
41. J. G. Hill, K. A. Peterson, G. Knizia, and H.-J. Werner, J. Chem. Phys. 131, 194105 (2009). 10.1063/1.3265857
42. J. G. Hill, S. Mazumder, and K. A. Peterson, J. Chem. Phys. 132, 054108 (2010). 10.1063/1.3308483
43. M. Douglas and N. M. Kroll, Ann. Phys. (N. Y.) 82, 89 (1974). 10.1016/0003-4916(74)90333-9
44. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989). 10.1103/PhysRevA.39.6016
45. A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 9215 (2002). 10.1063/1.1515314
46. F. Pfeiffer, G. Rauhut, D. Feller, and K. A. Peterson, J. Chem. Phys. 138, 044311 (2013). 10.1063/1.4777568
47. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
48. MRCC, a string-based quantum chemical program suite, University of Technology and Economics, Budapest, 2001.
49. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
50. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000). 10.1063/1.1290013
51. C. Hättig, J. Chem. Phys. 118, 7751 (2003). 10.1063/1.1564061
52. TURBOMOLE V6.4 2010, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007; TURBOMOLE GmbH, see http://www.turbomole.com.
53. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A. Wilson, Chem. Phys. Lett. 286, 243 (1998). 10.1016/S0009-2614(98)00111-0
54. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
55. See supplementary material at http://dx.doi.org/10.1063/1.4818725 E-JCPSA6-139-059332 for Tables S1-S9, geometries, reference RI sets, and new MP2FIT auxiliary basis sets.
56. J. G. Hill and J. A. Platts, J. Chem. Theory Comput. 5, 500 (2009). 10.1021/ct8005584
57. J. G. Hill and K. A. Peterson, J. Chem. Theory Comput. 8, 518 (2012). 10.1021/ct200856f
58. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996). 10.1016/0009-2614(96) 00898-6
59. H.-J. Werner, G. Knizia, and F. R. Manby, Mol. Phys. 109, 407 (2011). 10.1080/00268976.2010.526641
60. K. A. Peterson, C. Krause, H. Stoll, J. G. Hill, and H.-J. Werner, Mol. Phys. 109, 2607 (2011). 10.1080/00268976.2011.624129
61. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987). 10.1063/1.452353
62. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988). 10.1016/0009-2614(88)80110-6
63. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990). 10.1063/1.459002
64. M. Kállay and P. R. Surján, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290
65. S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta 80, 387 (1991). 10.1007/BF01117419
66. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 97, 4282 (1992). 10.1063/1.463930
67. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991). 10.1063/1.460031
68. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z
69. M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). 10.1063/1.2121589
70. M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008). 10.1063/1.2988052
71. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998). 10.1063/1.475961
72. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. Symp. 36, 199 (1989). 10.1002/qua.560360824
73. W. Jiang, N. J. DeYonker, and A. K. Wilson, J. Chem. Theory Comput. 8, 460 (2012). 10.1021/ct2006852
74. C. E. Moore, Atomic Energy Levels, NSRDS-NBS Vol. 35 (Office of Standard Reference Data, National Bureau of Standards, Washington, DC, 1971).
75. D. L. Hildenbrand and K. H. Lau, J. Phys. Chem. A 110, 11886 (2006). 10.1021/jp064171n
76. T. C. Ehlert and J. S. Wang, J. Phys. Chem. 81, 2069 (1977). 10.1021/j100537a005
77. N. J. DeYonker, T. G. Williams, A. E. Imel, T. R. Cundari, and A. K. Wilson, J. Chem. Phys. 131, 024106 (2009). 10.1063/1.3160667
78. D. L. Hildenbrand, J. Chem. Phys. 103, 2634 (1995). 10.1063/1.470523
79. M. W. Chase Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data, Mono. 9, Suppl. 1 (American Institute of Physics, 1998).
80. B. B. Ebbinghaus, Combust. Flame 93, 119 (1993). 10.1016/0010-2180(93) 90087-J
81. J. Y. Seto, Z. Morbi, F. Charron, S. K. Lee, P. F. Bernath, and R. J. Le Roy, J. Chem. Phys. 110, 11756 (1999). 10.1063/1.479120
82. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).
83. A. O. Gunina, S. I. Lopatin, and S. M. Shugurov, Inorg. Chem. 51, 4918 (2012). 10.1021/ic201644f
84. V. S. Yungman, Thermal Constants of Substances (Wiley, New York, 1999).
85. K. F. Zmbov and J. L. Margrave, J. Phys. Chem. 71, 2893 (1967). 10.1021/j100868a021