High-level ab initio potential energy surfaces and vibrational energies of H2CS

Journal of Chemical Physics

Volumn 135, Issue 7, 2011, Pages

  Yachmenev, Andrey ^a   Yurchenko, Sergei N ^b   Ribeyre, Tristan ^c   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^c UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO POTENTIAL ENERGY SURFACE; ANALYTICAL FUNCTIONS; BORN-OPPENHEIMER; CCSD; CORRELATION CONSISTENT BASIS SETS; DOUBLES COUPLED-CLUSTER METHOD; ERROR CANCELLATION; HIGH ORDER CORRELATION; MEAN ABSOLUTE DEVIATIONS; TERM VALUE; TRIPLE EXCITATION; VARIATIONAL CALCULATION; VIBRATIONAL ENERGIES; VIBRATIONAL WAVENUMBERS;

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; VARIATIONAL TECHNIQUES;

CALCULATIONS;

EID: 80052046388     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624570     Document Type: Article

References (75)

1. D. R. Johnson and F. X. Powell, Science 169, 679 (1970). 10.1126/science.169.3946.679
2. N. J. Evans, C. H. Townes, H. F. Weaver, and D. R. Williams, Science 169, 680 (1970). 10.1126/science.169.3946.680
3. M. W. Sinclair, N. Fourikis, J. C. Ribes, B. J. Robinson, R. D. Brown, and P. D. Godfrey, Aust. J. Phys. 26, 85 (1973). 10.1071/PH730085
4. L. M. Woodney, M. F. A'Hearn, J. McMullin, and N. Samarasinha, Earth, Moon, Planets 78, 69 (1997). 10.1023/A:1006275412491
5. P. Schilke, T. D. Groesbeck, G. A. Blake, and T. G. Phillips, Astrophys. J., Suppl. Ser. 108, 301 (1997). 10.1086/312948
6. P. Schilke, D. J. Benford, T. R. Hunter, D. C. Lis, and T. G. Phillips, Astrophys. J., Suppl. Ser. 132, 281 (2001). 10.1086/318951
7. C. Comito, P. Schilke, T. G. Phillips, D. C. Lis, F. Motte, and D. Mehringer, Astrophys. J., Suppl. Ser. 156, 127 (2005). 10.1086/425996 (Pubitemid 40322635)
8. J.-M. Flaud, W. J. Lafferty, A. Perrin, Y. S. Kim, H. Beckers, and H. Willner, J. Quant. Spectrosc. Radiat. Transf. 109, 995 (2008). 10.1016/j.jqsrt.2007.11.004
9. A. Maeda, I. R. Medvedev, M. Winnewisser, F. C. De Lucia, E. Herbst, H. S. P. Mueller, M. Koerber, C. P. Endres, and S. Schlemmer, Astrophys. J., Suppl. Ser. 176, 543 (2008). 10.1086/528684
10. D. J. Clouthier and D. A. Ramsay, Annu. Rev. Phys. Chem. 34, 31 (1983). 10.1146/annurev.pc.34.100183.000335
11. H. S. P. Mller, S. Thorwirth, D. A. Roth, and G. Winnewisser, Astron. Astrophys. 370, L49 (2001). 10.1051/0004-6361:20010367
12. H. S. P. Mller, F. Schlder, J. Stutzki, and G. Winnewisser, J. Mol. Struct. 742, 215 (2005). 10.1016/j.molstruc.2005.01.027 (Pubitemid 40607673)
13. M. Kawasaki, K. Kasatani, and H. Sato, Chem. Phys. 94, 179 (1985). 10.1016/0301-0104(85)85075-8
14. T. Suzuki, S. Saito, and E. Hirota, J. Mol. Spectrosc. 111, 54 (1985). 10.1016/0022-2852(85)90067-0
15. J. R. Dunlop, J. Karolczak, D. J. Clouthier, and S. C. Ross, J. Phys. Chem. 95, 3063 (1991). 10.1021/j100161a021
16. J. R. Dunlop, J. Karolczak, D. J. Clouthier, and S. C. Ross, J. Phys. Chem. 95, 3045 (1991). 10.1021/j100161a020
17. K. Kasatani, M. Kawasaki, and H. Sato, Chem. Lett. 1, 62 (2001). 10.1246/cl.2001.62
18. S. Y. Chiang and I. F. Lin, J. Chem. Phys. 122, 94301 (2005). 10.1063/1.1853380 (Pubitemid 41042133)
19. J. M. L. Martin, J. P. Francois, and R. Gijebels, J. Mol. Spectrosc. 168, 363 (1994). 10.1006/jmsp.1994.1285
20. H. H. Nielsen, Rev. Mod. Phys. 22, 90 (1951). 10.1103/RevModPhys.23.90
21. J. K. G. Watson, in Vibrational Spectra and Structure: A Series of Advances, edited by, J. R. Durig, (Elsevier, Amsterdam, 1977), pp. 1-89.
22. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985). 10.1063/1.448858
23. S. Carter and N. C. Handy, J. Mol. Spectrocs. 192, 263 (1998). 10.1006/jmsp.1998.7692
24. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 100, 191 (1998). 10.1007/s002140050379
25. S. Carter, A. Sharma, J. Bowman, P. Rosmus, and R. Tarroni, J. Chem. Phys. 131, 224106 (2009). 10.1063/1.3266577
26. C. Léonard, G. Chambaud, P. Rosmus, S. Carter, and N. C. Handy, Phys. Chem. Chem. Phys. 3, 508 (2001). 10.1039/B008454I (Pubitemid 32199789)
27. T. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618 (Pubitemid 350262191)
28. G. Rauhut, G. Knizia, and H.-J. Werner, J. Chem. Phys. 130, 054105 (2009). 10.1063/1.3070236
29. T. A. Ruden, T. Helgaker, P. Jrgensen, and J. Olsen, J. Chem. Phys. 121, 5874 (2004). 10.1063/1.1780155
30. M. H. Cortez, N. R. Brinkmann, W. F. Polik, P. R. Taylor, Y. J. Bomble, and J. F. Stanton, J. Chem. Theory Comput. 3, 1267 (2007). 10.1021/ct600347e
31. D. P. Tew, W. Klopper, M. Heckert, and J. Gauss, J. Phys. Chem. A 111, 11242 (2007). 10.1021/jp070851u (Pubitemid 350149915)
32. D. Feller and K. Peterson, J. Chem. Phys. 131, 154306 (2009). 10.1063/1.3246353
33. C. Puzzarini, J. F. Stanton, and J. Gauss, Int. Rev. Phys. Chem. 29, 273 (2010). 10.1080/01442351003643401
34. W. Klopper, R. A. Bachorz, C. Httig, and D. P. Tew, Theor. Chem. Acc. 126, 289 (2010). 10.1007/s00214-010-0733-7
35. K. Kahn, B. Kirtman, J. Noga, and S. Ten-no, J. Chem. Phys. 133, 074106 (2010). 10.1063/1.3464837
36. A. Karton and J. M.L. Martin, J. Chem. Phys. 133, 144102 (2010). 10.1063/1.3489113
37. O. L. Polyansky, A. G. Csszr, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science 299, 539 (2003). 10.1126/science.1079558 (Pubitemid 36135145)
38. T. Rajamki, A. Miani, and L. Halonen, J. Chem. Phys. 118, 6358 (2003). 10.1063/1.1555801
39. T. Rajamki, A. Miani, and L. Halonen, J. Chem. Phys. 118, 10929 (2003). 10.1063/1.1574784
40. X. Huang and T. J. Lee, J. Chem. Phys. 129, 44312 (2008). 10.1063/1.2957488
41. X. Huang, D. W. Schwenke, and T. J. Lee, J. Chem. Phys. 129, 214304 (2008). 10.1063/1.3025885
42. X. Huang, D. W. Schwenke, and T. J. Lee, J. Chem. Phys. 134, 044320 (2011). 10.1063/1.3541351
43. W. D. Allen, A. G. Csszr, and H. F. Schaefer, J. Chem. Phys. 108, 9751 (1998). 10.1063/1.476175
44. S. Ten-No, Chem. Phys. Lett. 398, 56 (2004). 10.1016/j.cplett.2004.09.041
45. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles version 2010.1, R. D. Amos, A. Bernhardsson, A. Berning; see http://www.molpro.net.
46. K. Peterson, T. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537 (Pubitemid 351328677)
47. K. Yousaf and K. Peterson, J. Chem. Phys. 129, 184108 (2008). 10.1063/1.3009271
48. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
49. C. Httig, Phys. Chem. Chem. Phys. 7, 59 (2005). 10.1039/B415208E (Pubitemid 40143827)
50. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991). 10.1063/1.459921
51. W. Klopper and C. C. M. Samson, J. Chem. Phys. 116, 6397 (2002). 10.1063/1.1461814 (Pubitemid 34460115)
52. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
53. J. Hill, S. Mazumder, and K. Peterson, J. Chem. Phys. 132, 054108 (2010). 10.1063/1.3308483
54. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976). 10.1364/JOSA.66.001010
55. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74)90333-9
56. B. A. He, Phys. Rev. A 33, 3742 (1986). 10.1103/PhysRevA.33.3742
57. W. Klopper, J. Comput. Chem. 18, 20 (1997). 10.1002/(SICI)1096- 987X(19970115)18:120::AID-JCC33.0.CO;2-1
58. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
59. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
60. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
61. K. A. Peterson and T. H. Dunning Jr., J. Chem. Phys. 117, 10548 (2002). 10.1063/1.1520138
62. CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, and P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, L. A. Mck, D. P. ONeill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vzquez, F. Wang, J. D. Watts, and the integral packages MOLECULE (J. Almlf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wllen. For the current version, see http://www.cfour.de.
63. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001). 10.1063/1.1329891 (Pubitemid 32088357)
64. J. Gauss, A. Tajti, M. Kllay, J. F. Stanton, and P. G. Szalay, J. Chem. Phys. 125, 144111 (2006). 10.1063/1.2356465 (Pubitemid 44570777)
65. M. Kllay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). 10.1063/1.2121589 (Pubitemid 41779769)
66. M. Kllay and J. Gauss, J. Chem. Phys. 129, 144101 (2008). 10.1063/1.2988052
67. MRCC, a string-based quantum chemical program suite written by M. Kllay, See also M. Kllay and P. R. Surjn, J. Chem. Phys. 115, 2945 (2001) as well as www.mrcc.hu. 10.1063/1.1383290 (Pubitemid 32796736)
68. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
69. T. H. Dunning Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373 (Pubitemid 32535594)
70. S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126 (2007). 10.1016/j.jms.2007.07.009 (Pubitemid 47498449)
71. H. Partridge and D. Schwenke, J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
72. 2CS (ground electronic state).
73. P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, 2nd ed. (NRC Research Press, Ottawa, 1998).
74. P. H. Turner, L. Halonen, and I. M. Mills, J. Mol. Spectrosc. 88, 402 (1981). 10.1016/0022-2852(81)90190-9
75. A. Yachmenev, S. N. Yurchenko, P. Jensen, and W. Thiel, J. Chem. Phys. 134, 244307 (2011). 10.1063/1.3599927