Automatic determination of important mode-mode correlations in many-mode vibrational wave functions

Journal of Chemical Physics

Volumn 142, Issue 14, 2015, Pages

  König, Carolin ^a   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

HAMILTONIANS; MATRIX ALGEBRA; NUMERICAL METHODS;

ACCURATE CALCULATIONS; APPROXIMATE CALCULATIONS; AUTOMATIC DETERMINATION; HAMILTONIAN MATRIX ELEMENTS; MODE-MODE CORRELATION; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL COUPLED CLUSTERS; VIBRATIONAL WAVE FUNCTIONS;

WAVE FUNCTIONS;

FORMALDEHYDE; FURAN; FURAN DERIVATIVE; WATER;

AUTOMATION; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; VIBRATION;

AUTOMATION; FORMALDEHYDE; FURANS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SPECTROPHOTOMETRY, INFRARED; VIBRATION; WATER;

EID: 84928473891     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4916518     Document Type: Article

References (77)

1. F. Siebert and P. Hildebrandt, Vibrational Spectroscopy in Life Science (Wiley VCH, Weinheim, 2007).
2. C. Herrmann and M. Reiher, Top. Curr. Chem. 268, 85 (2007). 10.1007/128-2006-082
3. J. M. Bowman, J. Chem. Phys. 68 (2), 608 (1978). 10.1063/1.435782
4. R. B. Gerber and M. A. Ratner, Chem. Phys. Lett. 68 (1), 195 (1979). 10.1016/0009-2614(79)80099-8
5. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107 (24), 10458 (1997). 10.1063/1.474210
6. M. B. Hansen, M. Sparta, P. Seidler, D. Toffoli, and O. Christiansen, J. Chem. Theory Comput. 6 (1), 235 (2010). 10.1021/ct9004454
7. O. Christiansen, J. Chem. Phys. 120 (5), 2149 (2004). 10.1063/1.1637579
8. P. Seidler and O. Christiansen, J. Chem. Phys. 126 (20), 204101 (2007). 10.1063/1.2734970
9. J. M. Bowman, K. Christoffel, and F. Tobin, J. Phys. Chem. 83 (8), 905 (1979). 10.1021/j100471a005
10. T. C. Thompson and D. G. Truhlar, Chem. Phys. Lett. 75 (1), 87 (1980). 10.1016/0009-2614(80)80470-2
11. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85 (2), 220 (1982). 10.1016/0009-2614(82)80335-7
12. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 100 (1-4), 191 (1998). 10.1007/s002140050379
13. P. Seidler and O. Christiansen, J. Chem. Phys. 131 (23), 234109 (2009). 10.1063/1.3272796
14. P. Seidler, M. Sparta, and O. Christiansen, J. Chem. Phys. 134 (5), 054119 (2011). 10.1063/1.3536499
15. P. Seidler, M. B. Hansen, and O. Christiansen, J. Chem. Phys. 128 (15), 154113 (2008). 10.1063/1.2907860
16. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Phys. Chem. A 104 (44), 10035 (2000). 10.1021/jp002297t
17. D. M. Benoit, J. Chem. Phys. 120 (2), 562 (2004). 10.1063/1.1631817
18. G. Rauhut, J. Chem. Phys. 121 (19), 9313 (2004). 10.1063/1.1804174
19. D. M. Benoit, J. Chem. Phys. 125 (24), 244110 (2006). 10.1063/1.2423006
20. K. Yagi, S. Hirata, and K. Hirao, Theor. Chem. Acc. 118, 681 (2007). 10.1007/s00214-007-0363-x
21. L. Pele and R. B. Gerber, J. Chem. Phys. 128 (16), 165105 (2008). 10.1063/1.2909558
22. P. Seidler, T. Kaga, K. Yagi, O. Christiansen, and K. Hirao, Chem. Phys. Lett. 483, 138 (2009). 10.1016/j.cplett.2009.10.018
23. C. Pouchan and K. Zaki, J. Chem. Phys. 107 (2), 342 (1997). 10.1063/1.474395
24. N. C. Handy and S. Carter, Mol. Phys. 102 (21-22), 2201 (2004). 10.1080/00268970410001728870
25. G. Rauhut, J. Chem. Phys. 127 (18), 184109 (2007). 10.1063/1.2790016
26. Y. Scribano and D. M. Benoit, J. Chem. Phys. 127 (16), 164118 (2007). 10.1063/1.2798104
27. Y. Scribano and D. M. Benoit, Chem. Phys. Lett. 458 (4-6), 384 (2008). 10.1016/j.cplett.2008.05.001
28. M. Neff and G. Rauhut, J. Chem. Phys. 131 (12), 124129 (2009). 10.1063/1.3243862
29. P. Carbonnière, A. Dargelos, and C. Pouchan, Theor. Chem. Acc. 125 (3-6), 543 (2010). 10.1007/s00214-009-0689-7
30. G. Avila and T. Carrington, J. Chem. Phys. 135 (6), 064101 (2011). 10.1063/1.3617249
31. A. Samsonyuk and C. Scheurer, J. Comput. Chem. 34 (1), 27 (2013). 10.1002/jcc.23101
32. S. Heislbetz, F. Pfeiffer, and G. Rauhut, J. Chem. Phys. 134 (20), 204108 (2011). 10.1063/1.3593714
33. D. M. Benoit, J. Chem. Phys. 129 (23), 234304 (2008). 10.1063/1.3040427
34. P. Seidler, E. Matito, and O. Christiansen, J. Chem. Phys. 131 (3), 034115 (2009). 10.1063/1.3158946
35. A. Zoccante, P. Seidler, M. B. Hansen, and O. Christiansen, J. Chem. Phys. 136 (20), 204118 (2012). 10.1063/1.4721626
36. B. Brauer, R. B. Gerber, M. Kabeláč, P. Hobza, J. M. Bakker, A. G. Abo Riziq, and M. S. de Vries, J. Phys. Chem. A 109 (31), 6974 (2005). 10.1021/jp051767m
37. Y. Scribano, D. M. Lauvergnat, and D. M. Benoit, J. Chem. Phys. 133 (9), 094103 (2010). 10.1063/1.3476468
38. P. T. Panek and C. R. Jacob, ChemPhysChem 15 (15), 3365 (2014). 10.1002/cphc.201402251
39. C. R. Jacob and M. Reiher, J. Chem. Phys. 130 (8), 084106 (2009). 10.1063/1.3077690
40. X. Cheng and R. P. Steele, J. Chem. Phys. 141 (10), 104105 (2014). 10.1063/1.4894507
41. T. C. Thompson and D. G. Truhlar, J. Chem. Phys. 77 (6), 3031 (1982). 10.1063/1.444226
42. N. Moiseyev, Chem. Phys. Lett. 98 (3), 233 (1983). 10.1016/0009-2614(83)87157-7
43. K. Yagi, M. Keçeli, and S. Hirata, J. Chem. Phys. 137 (20), 204118 (2012). 10.1063/1.4767776
44. B. Thomsen, K. Yagi, and O. Christiansen, J. Chem. Phys. 140 (15), 154102 (2014). 10.1063/1.4870775
45. R. J. Hayward and B. R. Henry, J. Mol. Spectrosc. 57 (2), 221 (1975). 10.1016/0022-2852(75)90026-0
46. O. S. Mortensen, B. R. Henry, and M. A. Mohammadi, J. Chem. Phys. 75 (10), 4800 (1981). 10.1063/1.441916
47. M. S. Child, Acc. Chem. Res. 18 (2), 45 (1985). 10.1021/ar00110a003
48. B. R. Henry, Acc. Chem. Res. 20 (12), 429 (1987). 10.1021/ar00144a001
49. L. Halonen, J. Phys. Chem. 93 (9), 3386 (1989). 10.1021/j100346a005
50. G. R. Low and H. G. Kjaergaard, J. Chem. Phys. 110 (18), 9104 (1999). 10.1063/1.478832
51. D. P. Schofield and H. G. Kjaergaard, Phys. Chem. Chem. Phys. 5, 3100 (2003). 10.1039/b304952c
52. D. P. Schofield, J. R. Lane, and H. G. Kjaergaard, J. Phys. Chem. A 111 (4), 567 (2007). 10.1021/jp063512u
53. Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134 (9), 094509 (2011). 10.1063/1.3554905
54. Y. Wang and J. M. Bowman, J. Chem. Phys. 134 (15), 154510 (2011). 10.1063/1.3579995
55. Y. Wang and J. M. Bowman, J. Chem. Phys. 136 (14), 144113 (2012). 10.1063/1.3700165
56. J. S. Mancini and J. M. Bowman, Phys. Chem. Chem. Phys. 17, 6222 (2015). 10.1039/C4CP05685J
57. B. Thomsen, K. Yagi, and O. Christiansen, Chem. Phys. Lett. 610-611, 288 (2014). 10.1016/j.cplett.2014.07.043
58. J. Kongsted and O. Christiansen, J. Chem. Phys. 125 (12), 124108 (2006). 10.1063/1.2352734
59. M. Sparta, D. Toffoli, and O. Christiansen, Theor. Chem. Acc. 123 (5-6), 413 (2009). 10.1007/s00214-009-0532-1
60. O. Christiansen, J. Chem. Phys. 120 (5), 2140 (2004). 10.1063/1.1637578
61. O. Christiansen, Phys. Chem. Chem. Phys. 9, 2942 (2007). 10.1039/b618764a
62. O. Christiansen, Phys. Chem. Chem. Phys. 14, 6672 (2012). 10.1039/c2cp40090a
63. See supplementary material at http://dx.doi.org/10.1063/1.4916518 E-JCPSA6-142-062513 for detailed discussion of the scaling factor and supplementary figures and tables.
64. O. Christiansen, I. H. Godtliebsen, E. M. Gras, W. Gyorffy, M. B. Hansen, J. Kongsted, C. König, S. A. Losilla, P. Seidler, K. Sneskov, M. Sparta, B. Thomsen, D. Toffoli, and A. Zoccante, MidasCpp (Molecular Interactions, dynamics and simulation Chemistry program package in C++), University of Aarhus, 2014, www.chem.au.dk/~midas.
65. E. Matito, D. Toffoli, and O. Christiansen, J. Chem. Phys. 130 (13), 134104 (2009). 10.1063/1.3092921
66. O. Christiansen, J. Chem. Phys. 122 (19), 194105 (2005). 10.1063/1.1899156
67. O. Christiansen, J. Kongsted, M. J. Paterson, and J. M. Luis, J. Chem. Phys. 125 (21), 214309 (2006). 10.1063/1.2400226
68. P. Seidler, M. B. Hansen, W. Gyorffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132 (16), 164105 (2010). 10.1063/1.3391180
69. M. B. Hansen, P. Seidler, W. Gyorffy, and O. Christiansen, J. Chem. Phys. 133 (11), 114102 (2010). 10.1063/1.3467889
70. B. Thomsen, M. B. Hansen, P. Seidler, and O. Christiansen, J. Chem. Phys. 136 (12), 124101 (2012). 10.1063/1.3690065
71. I. H. Godtliebsen and O. Christiansen, Phys. Chem. Chem. Phys. 15, 10035 (2013). 10.1039/c3cp50283j
72. W. Cencek, K. Szalewicz, C. Leforestier, R. van Harrevelt, and A. van der Avoird, Phys. Chem. Chem. Phys. 10, 4716 (2008). 10.1039/b809435g
73. C. Leforestier, K. Szalewicz, and A. van der Avoird, J. Chem. Phys. 137 (1), 014305 (2012). 10.1063/1.4722338
74. V. Babin, G. R. Medders, and F. Paesani, J. Phys. Chem. Lett. 3 (24), 3765 (2012). 10.1021/jz3017733
75. V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9 (12), 5395 (2013). 10.1021/ct400863t
76. J. M. Bowman, Y. Wang, H. Liu, and J. S. Mancini, J. Phys. Chem. Lett. 6 (3), 366 (2015). 10.1021/jz502196f
77. I. H. Godtliebsen, M. B. Hansen, and O. Christiansen, J. Chem. Phys. 142 (2), 024105 (2015). 10.1063/1.4905160