Optimized coordinates for anharmonic vibrational structure theories

Journal of Chemical Physics

Volumn 137, Issue 20, 2012, Pages

  Yagi, Kiyoshi ^a   Keçeli, Murat ^a   Hirata, So ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC OSCILLATORS; DEGREE OF COUPLING; ETHYLENE MOLECULES; HARMONIC OSCILLATORS; HIGH DIMENSIONS; HIGH FREQUENCY HF; JACOBI MATRIX; LIMITING CASE; MEAN ABSOLUTE ERROR; NORMAL COORDINATE; OPTIMIZATION ALGORITHMS; RAPID CONVERGENCE; ROTATION ANGLES; SELECTION SCHEME; SELF-CONSISTENT FIELD; STRETCHING MODES; THOMPSON; TRANSFORMATION MATRICES; UNITARY TRANSFORM; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL STRUCTURES; WATER DIMERS; WATER MOLECULE;

ALGORITHMS; ETHYLENE; JACOBIAN MATRICES; LINEAR TRANSFORMATIONS; MOLECULES; OSCILLATORS (MECHANICAL);

OPTIMIZATION;

EID: 84870508558     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767776     Document Type: Article

References (68)

1. R. B. Gerber, G. M. Chaban, B. Brauer, and Y. Miller, 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, 2005), p. 165.
2. J. M. Bowman, T. Carrington, and H. D. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
3. O. Christiansen, Phys. Chem. Chem. Phys. 9, 2942 (2007). 10.1039/b618764a
4. B. Henry, Acc. Chem. Res. 10, 207 (1977). 10.1021/ar50114a003
5. G. R. Low and H. G. Kjaergaard, J. Chem. Phys. 110, 9104 (1999). 10.1063/1.478832
6. D. P. Schofield and H. G. Kjaergaard, Phys. Chem. Chem. Phys. 5, 3100 (2003). 10.1039/b304952c
7. T. Salmi, V. Hänninen, A. L. Garden, H. G. Kjaergaard, J. Tennyson, and L. Halonen, J. Phys. Chem. A 112, 6305 (2008). 10.1021/jp800754y
8. H. G. Kjaergaard, A. L. Garden, G. M. Chaban, R. B. Gerber, D. A. Matthews, and J. F. Stanton, J. Phys. Chem. A 112, 4324 (2008). 10.1021/jp710066f
9. T. Salmi, H. G. Kjaergaard, and L. Halonen, J. Phys. Chem. A 113, 9124 (2009). 10.1021/jp903088a
10. T. Salmi, E. Sälli, and L. Halonen, J. Phys. Chem. A 116, 5368 (2012). 10.1021/jp3017584
11. D. L. Howard, P. Jorgensen, and H. G. Kjaergaard, J. Am. Chem. Soc. 127, 17096 (2005). 10.1021/ja055827d
12. D. L. Howard and H. G. Kjaergaard, J. Phys. Chem. A 110, 10245 (2006). 10.1021/jp063631+
13. M. S. Child and L. Halonen, Adv. Chem. Phys. 57, 1 (1984). 10.1002/9780470142813.ch1
14. L. Halonen, Adv. Chem. Phys. 104, 41 (1998). 10.1002/9780470141632.ch2
15. L. Halonen, Computational Molecular Spectroscopy, edited by, P. Jensen, and, P. R. Bunker, (Wiley, 2003), p. 325.
16. I. M. Mills and A. G. Robiette, Mol. Phys. 56, 743 (1985). 10.1080/00268978500102691
17. J. S. Hutchinson, Adv. Chem. Phys. 73, 637 (1989). 10.1002/9780470141229. ch14
18. P. Jensen, Mol. Phys. 98, 1253 (2000). 10.1080/002689700413532
19. Y. Wang and J. M. Bowman, Chem. Phys. Lett. 491, 1 (2010). 10.1016/j.cplett.2010.03.025
20. Y. Wang and J. M. Bowman, J. Chem. Phys. 134, 154510 (2011). 10.1063/1.3579995
21. Y. Wang and J. M. Bowman, J. Chem. Phys. 136, 144113 (2012). 10.1063/1.3700165
22. S. Woutersen and P. Hamm, J. Phys. Condens. Matter 14, R1035 (2002). 10.1088/0953-8984/14/39/202
23. H. Torii, J. Phys. Chem. A 108, 7272 (2004). 10.1021/jp048320i
24. R. Gorbunov, D. Kosov, and G. Stock, J. Chem. Phys. 122, 224904 (2005). 10.1063/1.1898215
25. Ó. Sigurbjörnsson, G. Firanescu, and R. Signorell, Annu. Rev. Phys. Chem. 60, 127 (2009). 10.1146/annurev.physchem.040808.090356
26. J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
27. R. B. Gerber and M. A. Ratner, Chem. Phys. Lett. 68, 195 (1979). 10.1016/0009-2614(79)80099-8
28. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85, 220 (1982). 10.1016/0009-2614(82)80335-7
29. G. Rauhut, J. Chem. Phys. 127, 184109 (2007). 10.1063/1.2790016
30. Y. Scribano and D. M. Benoit, Chem. Phys. Lett. 458, 384 (2008). 10.1016/j.cplett.2008.05.001
31. L. S. Norris, M. A. Ratner, A. E. Roitberg, and R. B. Gerber, J. Chem. Phys. 105, 11261 (1996). 10.1063/1.472922
32. O. Christiansen, J. Chem. Phys. 119, 5773 (2003). 10.1063/1.1601593
33. K. Yagi, S. Hirata, and K. Hirao, J. Chem. Phys. 127, 034111 (2007). 10.1063/1.2748774
34. O. Christiansen, J. Chem. Phys. 120, 2149 (2004). 10.1063/1.1637579
35. N. Matsunaga, G. M. Chaban, and R. B. Gerber, J. Chem. Phys. 117, 3541 (2002). 10.1063/1.1494978
36. O. Christiansen, J. Chem. Phys. 122, 194105 (2005). 10.1063/1.1899156
37. K. Yagi, S. Hirata, and K. Hirao, Phys. Chem. Chem. Phys. 10, 1781 (2008). 10.1039/b719093j
38. S. Heislbetz and G. Rauhut, J. Chem. Phys. 132, 124102 (2010). 10.1063/1.3364861
39. S. Hirata, M. Keçeli, and K. Yagi, J. Chem. Phys. 133, 034109 (2010). 10.1063/1.3462237
40. T. C. Thompson and D. G. Truhlar, J. Chem. Phys. 77, 3031 (1982). 10.1063/1.444226
41. R. Lefebvre, Int. J. Quantum Chem. 23, 543 (1983). 10.1002/qua.560230224
42. N. Moiseyev, Chem. Phys. Lett. 98, 233 (1983). 10.1016/0009-2614(83) 87157-7
43. Z. Bačić, R. B. Gerber, and M. A. Ratner, J. Phys. Chem. 90, 3606 (1986). 10.1021/j100407a029
44. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458 (1997). 10.1063/1.474210
45. J. M. Bowman, S. Carter, and X. C. Huang, Int. Rev. Phys. Chem. 22, 533 (2003). 10.1080/0144235031000124163
46. M. Neff, T. Hrenar, D. Oschetzki, and G. Rauhut, J. Chem. Phys. 134, 064105 (2011). 10.1063/1.3551513
47. MaVi (M. Keçeli) with a plug-in program for the coordinate optimization (K. Yagi), University of Illinois at Urbana-Champaign, Urbana, IL, 2011.
48. C. Moller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
49. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
50. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN, Inc., Wallingford, CT, 2010.
51. K. Yagi, T. Taketsugu, K. Hirao, and M. S. Gordon, J. Chem. Phys. 113, 1005 (2000). 10.1063/1.481881
52. K. Yagi, K. Hirao, T. Taketsugu, M. W. Schmidt, and M. S. Gordon, J. Chem. Phys. 121, 1383 (2004). 10.1063/1.1764501
53. J. Tennyson, N. F. Zobov, R. Williamson, O. L. Polyansky, and P. F. Bernath, J. Phys. Chem. Ref. Data 30, 735 (2001). 10.1063/1.1364517
54. K. Yagi, S. Hirata, and K. Hirao, Theor. Chem. Acc. 118, 681 (2007). 10.1007/s00214-007-0363-x
55. G. Rauhut, J. Chem. Phys. 121, 9313 (2004). 10.1063/1.1804174
56. M. Sparta, M. Hansen, E. Matito, D. Toffoli, and O. Christiansen, J. Chem. Theory Comput. 6, 3162 (2010). 10.1021/ct100229f
57. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
58. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993). 10.1063/1.464480
59. See supplementary material at http://dx.doi.org/10.1063/1.4767776 E-JCPSA6-137-008245 for VSCF/VCI calculations for the water dimer in full 12 dimensions.
60. Y. Wang, S. Carter, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 128, 071101 (2008). 10.1063/1.2839303
61. Y. Watanabe, S. Maeda, and K. Ohno, J. Chem. Phys. 129, 074315 (2008). 10.1063/1.2973605
62. L. B. Braly, J. D. Cruzan, K. Liu, R. S. Fellers, and R. J. Saykally, J. Chem. Phys. 112, 10293 (2000). 10.1063/1.481708
63. L. B. Braly, K. Liu, M. G. Brown, F. N. Keutsch, R. S. Fellers, and R. J. Saykally, J. Chem. Phys. 112, 10314 (2000). 10.1063/1.481669
64. C. Leforestier, F. Gatti, R. S. Fellers, and R. J. Saykally, J. Chem. Phys. 117, 8710 (2002). 10.1063/1.1514977
65. C. Leforestier, R. van Harrevelt, and A. V. D. Avoird, J. Phys. Chem. A 113, 12285 (2009). 10.1021/jp9020257
66. C. Leforestier, K. Szalewicz, and A. V. D. Avoird, J. Chem. Phys. 137, 014305 (2012). 10.1063/1.4722338
67. O. Christiansen and J. Luis, Int. J. Quantum Chem. 104, 667 (2005). 10.1002/qua.20615
68. M. Keçeli and S. Hirata, J. Chem. Phys. 135, 134108 (2011). 10.1063/1.3644895