Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

Journal of Chemical Physics

Volumn 146, Issue 12, 2017, Pages

  Carrington, Tucker ^a  

^a QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; MOLECULES;

EIGENVALUES AND EIGENVECTORS; MATRIX ELEMENTS; VIBRATIONAL ENERGY LEVELS;

MATRIX ALGEBRA;

ARTICLE;

EID: 85016479555     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4979117     Document Type: Review

References (150)

1. D. Papousek and M. R. Aliev, Molecular Vibrational-Rotational Spectra (Elsevier, Amsterdam, 1982).
2. G. D. Carney, L. L. Sprandel, and C. William Kern, Adv. Chem. Phys. 37, 305 (1978). 10.1002/9780470142561.ch6
3. J. Tennyson, Comput. Phys. Rep. 4, 1 (1986). 10.1016/0167-7977(86)90005-5
4. S. Carter and N. C. Handy, Comput. Phys. Commun. 51, 49 (1988). 10.1016/0010-4655(88)90061-6
5. S. Carter and N. C. Handy, J. Mol. Spectrosc. 95, 9 (1982). 10.1016/0022-2852(82)90231-4
6. R. J. Le Roy and J. Van Kranendonk, J. Chem. Phys. 61, 4750 (1974). 10.1063/1.1681799
7. X. Chapuisat and C. Iung, Phys. Rev. A 45, 6217 (1992). 10.1103/physreva.45.6217
8. N. C. Handy, Mol. Phys. 61, 207-223 (1987). 10.1080/00268978700101081
9. F. Gatti and C. Iung, Phys. Rep. 484, 1-69 (2009). 10.1016/j.physrep.2009.05.003
10. M. Mladenovic, J. Chem. Phys. 112, 1070-1081 (2000). 10.1063/1.480662
11. M. J. Bramley and T. Carrington, J. Chem. Phys. 99, 8519-8541 (1993). 10.1063/1.465576
12. J. K. G. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
13. J. K. G. Watson, Mol. Phys. 19, 465-487 (1970). 10.1080/00268977000101491
14. J. Bowman, T. Carrington, and H.-D. Meyer, Mol. Phys. 106, 2145-2182 (2008). 10.1080/00268970802258609
15. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 119 101-117 (2003). 10.1063/1.1574016
16. M. Ndong, A. Nauts, L. Joubert-Doriol, H.-D. Meyer, F. Gatti, and D. Lauvergnat, J. Chem. Phys. 139, 204107 (2013). 10.1063/1.4828729
17. G. Brocks, A. Van Der Avoird, B. T. Sutcliffe, and J. Tennyson, Mol. Phys. 50, 1025 (1983). 10.1080/00268978300102831
18. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 113, 7097 (2000). 10.1063/1.1313544
19. J. Laane, M. A. Harthcock, P. M. Killough, L. E. Bauman, and J. M. Cooke, J. Mol. Spectrosc. 91, 286 (1982). 10.1016/0022-2852(82)90146-1
20. R. Meyer, J. Mol. Spectrosc. 76, 266 (1979). 10.1016/0022-2852(79)90230-3
21. D. Lauvergnat and A. Nauts, J. Chem. Phys. 116, 8560 (2002). 10.1063/1.1469019
22. E. Matyus, G. Czako, and A. G. Csaszar, J. Chem. Phys. 130, 134112 (2009). 10.1063/1.3076742
23. S. Manzhos and T. Carrington, Jr., J. Chem. Phys. 145, 224110-1-224110-9 (2016). 10.1063/1.4971295
24. B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). 10.1080/01442350903234923
25. D. F. R. Brown, M. N. Gibbs, and D. C. Clary, J. Chem. Phys. A 105, 7597 (1996). 10.1063/1.472596
26. S. Manzhos, X.-G. Wang, R. Dawes, and T. Carrington, J. Phys. Chem. A 110, 5295 (2006). 10.1021/jp055253z
27. J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 154301 (2013). 10.1063/1.4801658
28. B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). 10.1063/1.4817187
29. R. Dawes, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 128, 084107 (2008). 10.1063/1.2831790
30. S. Manzhos, K. Yamashita, and T. Carrington, Chem. Phys. Lett. 474, 217-221 (2009). 10.1016/j.cplett.2009.04.031
31. G. Avila and T. Carrington, J. Chem. Phys. 143, 044106-1-044106-9 (2015). 10.1063/1.4926651
32. H.-G. Yu and J. T. Muckerman, J. Mol. Spectrosc. 214, 11-20 (2002). 10.1006/jmsp.2002.8569
33. A. G. Csaszar, C. Fabri, T. Szidarovszky, E. Matyus, T. Furtenbacher, and G. Czako, Phys. Chem. Chem. Phys. 14 (3), 1085-1106 (2012). 10.1039/c1cp21830a
34. Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation E. Matyus, G. Czako, B. T. Sutcliffe, A. G. Csaszar, J. Chem. Phys. 127 (8), 084102 (2007). 10.1063/1.2756518
35. R. Chen, G. Ma, and H. Guo, J. Chem. Phys. 114, 4763-4774 (2001). 10.1063/1.1348274
36. J. O. Jung and R. Benny Gerber, J. Chem. Phys. 105, 10332 (1996). 10.1063/1.472960
37. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458-10469 (1997). 10.1063/1.474210
38. H. Rabitz and O. F. Ali, J. Math. Chem. 25, 197 (1999). 10.1023/a:1019188517934
39. G. Rauhut, J. Chem. Phys. 121, 9313 (2004). 10.1063/1.1804174
40. Y. Scribano and D. Benoit, Chem. Phys. Lett. 458, 384-387 (2008). 10.1016/j.cplett.2008.05.001
41. G. Li, J. Hu, S.-W. Wang, P. G. Georgopoulos, J. Schoendorf, and H. Rabitz, J. Phys. Chem. A 110, 2474 (2006). 10.1021/jp054148m
42. S. Manzhos and T. Carrington, J. Chem. Phys. 125, 084109 (2006). 10.1063/1.2336223
43. A. Jaeckle and H.-D. Meyer, J. Chem. Phys. 104, 7974 (1996). 10.1063/1.471513
44. S. Manzhos and T. Carrington, J. Chem. Phys. 129, 224104 (2008). 10.1063/1.3021471
45. C. C. Paige, IMA J. Appl. Math. 10, 373-381 (1972). 10.1093/imamat/10.3.373
46. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102 (20), 8011-8022 (1995). 10.1063/1.468999
47. R. B. Lehoucq, D. C. Sorensen, and C. Yang, ARPACK Users Guide: Solution of Large-Scale Eigenvalue Problems With Implicitly Restarted Arnoldi Methods (SIAM, Philadelphia, PA, 1998), ARPACK code is available from http://www.caam.rice.edu/software/ARPACK.
48. E. R. Davidson, J. Comput. Phys. 17, 8794 (1975). 10.1016/0021-9991(75)90065-0
49. F. Ribeiro, C. Iung, and C. Leforestier, J. Chem. Phys. 123, 054106 (2005). 10.1063/1.1997129
50. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989). 10.1146/annurev.pc.40.100189.002345
51. J. R. Henderson and J. Tennyson, Chem. Phys. Lett. 173, 133 (1990). 10.1016/0009-2614(90)80066-m
52. Y. Qiu, J. Z. H. Zhang, and Z. Bačić, J. Chem. Phys. 108, 4804 (1998). 10.1063/1.475891
53. M. Mladenović, Spectrochim. Acta, Part A 58, 795 (2002). 10.1016/s1386-1425(01)00669-2
54. D. Luckhaus, J. Chem. Phys. 113, 1329 (2000). 10.1063/1.481924
55. J. M. Bowman and B. Gazdy, J. Chem. Phys. 94, 454 (1991). 10.1063/1.460361
56. J. C. Light and T. Carrington, Jr., Adv. Chem. Phys. 114 263-310 (2000). 10.1002/9780470141731.ch4
57. J. Tennyson, M. A. Kostin, P. Barletta, G. J. Harris, O. L. Polyansky, J. Ramanlal, and N. F. Zobov, Comput. Phys. Commun. 163, 85 (2004). 10.1016/j.cpc.2003.10.003
58. I. N. Kozin, M. M. Law, J. Tennyson, and J. M. Hutson, J. Chem. Phys. 122, 064309 (2005). 10.1063/1.1850471
59. X.-G. Wang and T. Carrington, J. Chem. Phys. 117, 6923-6934 (2002). 10.1063/1.1506911
60. H.-G. Yu, J. Chem. Phys. 117, 2030 (2002). 10.1063/1.1488575
61. M. J. Bramley and T. Carrington, Jr., J. Chem. Phys. 101, 8494 (1994). 10.1063/1.468110
62. B. T. Sutcliffe and J. Tennyson, Int. J. Quantum Chem. 39, 183 (1991). 10.1002/qua.560390208
63. S. N. Yurchenko, R. J. Barber, A. Yachmenev, W. Thiel, P. Jensen, and J. Tennyson, J. Phys. Chem. A 113, 11845-11855 (2009). 10.1021/jp9029425
64. M. Rey, A. V. Nikitin, and Vl. G. Tyuterev, Mol. Phys. 108, 2121 (2010). 10.1080/00268976.2010.506892
65. C. Fabri, E. Matyus, T. Furtenbacher, L. Nemes, B. Mihaly, T. Zoltani, and A. G. Csaszar, J. Chem. Phys. 135, 094307 (2011). 10.1063/1.3625404
66. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 138, 104106-1-104106-20 (2013). 10.1063/1.4793474
67. H.-G. Yu, J. Chem. Phys. 142, 194307 (2015). 10.1063/1.4921411
68. M. J. H. Kemper, J. M. F. Van Dijk, and H. M. Buck, Chem. Phys. Lett. 48, 590 (1977). 10.1016/0009-2614(77)85100-2
69. B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003). 10.1142/s0219633603000380
70. L. Halonen, D. W. Noid, and M. S. Child, J. Chem. Phys. 78, 2803 (1983). 10.1063/1.444996
71. A. Shimshovitz and D. J. Tannor, Phys. Rev. Lett. 109, 070402 (2012). 10.1103/physrevlett.109.070402
72. R. Dawes and T. Carrington, J. Chem. Phys. 122, 134101-1-134101-14 (2005). 10.1063/1.1863935
73. S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126-140 (2007). 10.1016/j.jms.2007.07.009
74. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chim. Acta 100, 191 (1998). 10.1007/s002140050379
75. B. Hartke, Phys. Chem. Chem. Phys. 8, 3627 (2006). 10.1039/b606376d
76. A. Shimshovitz, Z. Bačić, and D. J. Tannor, J. Chem. Phys. 141, 234106 (2014). 10.1063/1.4902553
77. J. Brown and T. Carrington, J. Chem. Phys. 144, 244115-1-244115-10 (2016). 10.1063/1.4954721
78. J. Brown and T. Carrington, J. Chem. Phys. 143, 044104 (2015). 10.1063/1.4926805
79. R. Garnier, M. Odunlami, V. Le Bris, D. Begue, I. Baraille, and O. Coulaud, J. Chem. Phys. 144, 204123 (2016). 10.1063/1.4952414
80. H. R. Larsson, B. Hartke, and D. J. Tannor, J. Chem. Phys. 145, 204108 (2016). 10.1063/1.4967432
81. M. Sibaev and D. L. Crittenden, J. Chem. Phys. 145, 064106 (2016). 10.1063/1.4960600
82. G. Avila and T. Carrington, J. Chem. Phys. 137, 174108 (2012). 10.1063/1.4764099
83. H. Romanowski, J. Bowman, and L. Harding, J. Chem. Phys. 82, 4155 (1985). 10.1063/1.448858
84. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 55, 356 (1975). 10.1016/0022-2852(75)90274-x
85. R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, and P. Jensen J. Chem. Phys. 129, 044309 (2008). 10.1063/1.2956488
86. A. Yachmenev and S. N. Yurchenko, J. Chem. Phys. 143, 014105 (2015). 10.1063/1.4923039
87. B. T. Sutcliffe, “Coordinate systems and transformations,” in Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, Chichester, 2003), Vol. 1, Part 6, Chap. 31, pp. 485-500.
88. M. Rey, A. V. Nikitin, and Vl. G. Tyuterev, J. Chem. Phys. 136, 244106 (2012). 10.1063/1.4730030
89. M. Rey, A. V. Nikitin, and V. G. Tyuterev, J. Mol. Spectrosc. 291, 85-97 (2013). 10.1016/j.jms.2013.04.003
90. R. N. Zare, Angular Momentum: Understanding Spatial Aspects in Chemistry and Physics (Wiley, 1989).
91. D. S. Underwood, S. N. Yurchenko, J. Tennyson, and P. Jensen, J. Chem. Phys. 140, 244316 (2014). 10.1063/1.4882865
92. M. J. Davis and E. J. Heller, J. Chem. Phys. 71, 3383 (1979). 10.1063/1.438727
93. T. Halverson and B. Poirier, J. Chem. Phys. 140, 204112 (2014). 10.1063/1.4879216
94. T. Halverson and B. Poirier, Chem. Phys. Lett. 624, 37-42 (2015). 10.1016/j.cplett.2015.02.004
95. C. Pouchan and K. Zaki, J. Chem. Phys. 107, 342-345 (1997). 10.1063/1.474395
96. J. Cooper and T. Carrington, J. Chem. Phys. 130, 214110-1-214110-7 (2009). 10.1063/1.3140272
97. X.-G. Wang and T. Carrington, J. Phys. Chem. A 105, 2575-2581 (2001). 10.1021/jp003792s
98. P. Seidler, M. Bo Hansen, and O. Christiansen, J. Chem. Phys. 128, 154113 (2008). 10.1063/1.2907860
99. S. Banik, S. Pal, and M. Durga Prasad, J. Chem. Phys. 129, 134111 (2008). 10.1063/1.2982502
100. J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003). 10.1080/0144235031000124163
101. Y. Wang and J. M. Bowman, Phys. Chem. Chem. Phys. 18, 24057 (2016). 10.1039/c6cp04329a
102. H.-Y. Lin, Y.-H. Huang, X. Wang, J. M. Bowman, Y. Nishimura, H. A. Witek, and Y.-P. Lee, Nat. Commun. 6, 7012-7018 (2015). 10.1038/ncomms8012
103. G. Rauhut, J. Chem. Phys. 127, 184109 (2007). 10.1063/1.2790016
104. Y. Scribano and D. M. Benoit, J. Chem. Phys. 127, 164118 (2007). 10.1063/1.2798104
105. M. Neff and G. Rauhut, J. Chem. Phys. 131, 124129 (2009). 10.1063/1.3243862
106. T. Halverson and B. Poirier, J Chem. Phys. 137, 224101 (2012). 10.1063/1.4769402
107. J. Sielk, H. F. von Horsten, F. Krüger, R. Schneider, and B. Hartke, Phys. Chem. Chem. Phys. 11, 463-475 (2009). 10.1039/b814315c
108. J. Brown and T. Carrington, J. Chem. Phys. 145 144104-1-144104-10 (2016). 10.1063/1.4963916
109. S. Manzhos, T. Carrington, L. Laverdure, and N. Mosey, J. Phys. Chem. A 119, 9557-9567 (2015). 10.1021/acs.jpca.5b07627
110. Z. Bačić, R. M. Whitnell, D. Brown, and J. C. Light, Comput. Phys. Commun. 51, 35 (1988). 10.1016/0010-4655(88)90060-4
111. R. M. Whitnell and J. C. Light, J. Chem. Phys. 90, 1774 (1989). 10.1063/1.456071
112. J. Tennyson, J. R. Henderson, and N. G. Fulton, Comput. Phys. Commun. 86, 175 (1995). 10.1016/0010-4655(94)00139-s
113. I. N. Kozin, M. M. Law, J. Tennyson, and J. M. Hutson, Comput. Phys. Commun. 163, 117 (2004). 10.1016/j.cpc.2004.07.005
114. M. J. Bramley, J. W. Tromp, T. Carrington, Jr., and G. C. Corey, J. Chem. Phys. 100, 6175-6194 (1994). 10.1063/1.467273
115. U. Manthe and H. Koeppel, J. Chem. Phys. 93, 345 (1990). 10.1063/1.459606
116. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 129, 234102-1-234102-13 (2008). 10.1063/1.3027825
117. F. Gatti, C. Iung, M. Menou, Y. Justum, A. Nauts, and X. Chapuisat, J. Chem. Phys. 108, 8804 (1998). 10.1063/1.476327
118. F. Gatti and C. Iung, J. Theor. Comput. Chem. 02, 507 (2003). 10.1142/S0219633603000653
119. X. Chapuisat, A. Belfhal, and A. Nauts, J. Mol. Spectrosc. 149, 274 (1991).
120. J. C. Tremblay and T. Carrington, Jr., J. Chem. Phys. 125, 094311 (2006). 10.1063/1.2234480
121. H.-S. Lee and J. C. Light, J. Chem. Phys. 118, 3458 (2003). 10.1063/1.1539037
122. H.-S. Lee and J. C. Light, J. Chem. Phys. 120, 4626 (2004). 10.1063/1.1646370
123. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 121, 2937-2954 (2004). 10.1063/1.1767093
124. X.-G. Wang and T. Carrington, J. Chem. Phys. 146, 104105 (2017). 10.1063/1.4977179
125. H.-G. Yu, J. Chem. Phys. 117, 8190 (2002). 10.1063/1.1511721
126. H.-G. Yu, J. Chem. Phys. 120, 2270 (2004). 10.1063/1.1636456
127. H.-G. Yu, J. Chem. Phys. 121, 6334 (2004). 10.1063/1.1789133
128. H.-G. Yu, J. Chem. Phys. 125, 204306 (2006). 10.1063/1.2364892
129. S. A. Smolyak, Sov. Math. Dokl. 4, 240 (1963).
130. E. Novak and K. Ritter, Numer. Math. 75, 79 (1996). 10.1007/bf01397555
131. G. W. Wasilkowski and H. Woniakowski, J. Complexity 11, 1 (1995). 10.1006/jcom.1995.1001
132. H.-J. Bungartz and M. Griebel, Acta Numer. 13, 147 (2004). 10.1017/s0962492904000182
133. G. Avila and T. Carrington, Jr., J. Chem. Phys. 131 (17), 174103 (2009). 10.1063/1.3246593
134. G. Avila and T. Carrington, Jr., J. Chem. Phys. 134, 054126 (2011). 10.1063/1.3549817
135. G. Avila and T. Carrington, Jr., J. Chem. Phys. 135, 064101 (2011). 10.1063/1.3617249
136. G. Avila and T. Carrington, Chem. Phys. 482, 3-8 (2017). 10.1016/j.chemphys.2016.09.023
137. D. Lauvergnat and A. Nauts, Phys. Chem. Chem. Phys. 12, 8405 (2010). 10.1039/c001944e
138. D. Lauvergnat and A. Nauts, Spectrochim. Acta, Part A 119, 18-25 (2014). 10.1016/j.saa.2013.05.068
139. K. Petras, Numer. Algorithms 26, 93-109 (2001). 10.1023/a:1016676624575
140. W. Yang and A. C. Peet, Chem. Phys. Lett. 153, 98 (1988). 10.1016/0009-2614(88)80139-8
141. G. Avila and T. Carrington, J. Chem. Phys. 143, 214108-1-214108-16 (2015). 10.1063/1.4936294
142. G. Avila and T. Carrington, J. Chem. Phys. 139, 134114-1-134114-14 (2013). 10.1063/1.4821348
143. 2CO,” Mol. Phys. (to be published).
144. H.-D. Meyer, F. Le Quéré, C. Léonard, and F. Gatti, Chem. Phys. 329, 179-192 (2006). 10.1016/j.chemphys.2006.06.002
145. Heidelberg MCTDH package, http://mctdh.uni-hd.de.
146. A. Leclerc and T. Carrington, J. Chem. Phys. 140, 174111-1-174111-1-13 (2014). 10.1063/1.4871981
147. P. S. Thomas and T. Carrington, J. Phys. Chem. A 119, 13074-13091 (2015). 10.1021/acs.jpca.5b10015
148. M. Rakhuba and I. Oseledets, J. Chem. Phys. 145, 124101 (2016). 10.1063/1.4962420
149. T. Halverson and B. Poirier, J. Phys. Chem. A 119, 12417 (2015). 10.1021/acs.jpca.5b07868
150. R. A. Friesner, J. A. Bentley, M. Menou, and C. Leforestier, J. Chem. Phys. 99, 324 (1993). 10.1063/1.465810