Calibration-quality adiabatic potential energy surfaces for H 3 + and its isotopologues

Journal of Chemical Physics

Volumn 136, Issue 18, 2012, Pages

  Pavanello, Michele ^a   Adamowicz, Ludwik ^b   Alijah, Alexander ^c   Zobov, Nikolai F ^d   Mizus, Irina I ^d   Polyansky, Oleg L ^d   Tennyson, Jonathan ^e   Szidarovszky, Tamás ^f   Császár, Attila G ^f  

^a LEIDEN UNIVERSITY   (Netherlands)

^b University of Arizona   (United States)

^c UNIVERSITÉ DE REIMS CHAMPAGNE ARDENNE   (France)

^d INSTITUTE OF APPLIED PHYSICS   (Russian Federation)

^e UNIVERSITY COLLEGE LONDON   (United Kingdom)

^f EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO COMPUTATIONS; ADIABATIC POTENTIAL ENERGY SURFACE; BORN-OPPENHEIMER; BORN-OPPENHEIMER CORRECTIONS; ELECTRONIC WAVE FUNCTIONS; EXPERIMENTAL OBSERVATION; GAUSSIAN FUNCTIONS; GLOBAL POTENTIAL ENERGY SURFACES; HIGH FREQUENCY; HIGH-RESOLUTION MEASUREMENTS; INTERNAL COORDINATES; ISOTOPOLOGUES; KINETIC-ENERGY OPERATOR; LINE DATA; LINEAR GEOMETRY; MOLECULAR IONS; NON-ADIABATIC EFFECT; NUCLEAR MOTIONS; RO-VIBRATIONAL ENERGIES; STANDARD DEVIATION; STRUCTURE COMPUTATION; TRANSITION FREQUENCIES;

CALIBRATION; DISSOCIATION; ELECTRONIC STRUCTURE; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 84862891807     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4711756     Document Type: Article

References (86)

1. S. Bubin, M. Cafiero, and L. Adamowicz, Adv. Chem. Phys. 131, 377 (2005). 10.1002/0471739464
2. G. C. Lie and D. Frye, J. Chem. Phys. 96, 6784 (1992). 10.1063/1.462567
3. R. Röhse, W. Kutzelnigg, R. Jaquet, and W. Klopper, J. Chem. Phys. 101, 2231 (1994). 10.1063/1.467663
4. O. L. Polyansky, R. Prosmiti, W. Klopper, and J. Tennyson, Mol. Phys. 98, 261 (2000). 10.1080/00268970009483290
5. M. Pavanello, W.-C. Tung, F. Leonarski, and L. Adamowicz, J. Chem. Phys. 130, 074105 (2009). 10.1063/1.3077193
6. W. Meyer, P. Botschwina, and P. Burton, J. Chem. Phys. 84, 891 (1986). 10.1063/1.450534
7. I. R. McNab, Adv. Chem. Phys. 89, 1 (1995). 10.1002/SERIES2007
8. C. M. Lindsay and B. J. McCall, J. Mol. Spectrosc. 210, 60 (2001). 10.1006/jmsp.2001.8444
9. J. Gottfried, B. McCall, and T. Oka, J. Chem. Phys. 118, 10890 (2003). 10.1063/1.1575737
10. H. Kreckel, D. Bing, S. Reinhardt, A. Petrignani, M. Berg, and A. Wolf, J. Chem. Phys. 129, 164312 (2008). 10.1063/1.2994730
11. C. P. Morong, J. L. Gottfried, and T. Oka, J. Mol. Spectrosc. 255, 13 (2009). 10.1016/j.jms.2009.02.010
12. M. Berg, Ph.D. dissertation, University of Heidelberg, 2010.
13. M. Pavanello, L. Adamowicz, A. Alijah, N. F. Zobov, I. I. Mizus, O. L. Polyansky, J. Tennyson, T. Szidarovszky, A. G. Császár, M. Berg, A. Petrignani, and A. Wolf, Phys. Rev. Lett. 108, 023002 (2012). 10.1103/PhysRevLett.108.023002
14. T. Amano and J. K. G. Watson, J. Chem. Phys. 81, 2869 (1984). 10.1063/1.448059
15. T. Amano, J. Opt. Soc. Am. B 2, 790 (1985). 10.1364/JOSAB.2.000790
16. S. C. Foster, A. R. W. McKellar, I. R. Peterkin, J. K. G. Watson, and F. S. Pan, J. Chem. Phys. 84, 91 (1986). 10.1063/1.450137
17. S. C. Foster, A. R. W. McKellar, and J. K. G. Watson, J. Chem. Phys. 85, 664 (1986). 10.1063/1.451841
18. O. L. Polyansky and A. R. W. McKellar, J. Chem. Phys. 92, 4039 (1989). 10.1063/1.457817
19. M. Farnick, S. Davis, M. A. K. O. L. Polyansky, J. Tennyson, and D. J. Nesbitt, J. Chem. Phys. 116, 6146 (2002). 10.1063/1.1458244 (Pubitemid 34476574)
20. P. Hlavenka, R. Plasil, G. Bano, I. Korolov, J. Ramanlal, J. Tennyson, J. Glosik, and D. Gerlich, Int. J. Mass Spectrom. 255-256, 170 (2006). 10.1016/j.ijms.2006.02.002
21. O. Asvany, E. Hugo, S. Schlemmer, F. Muller, F. Kuhnemann, S. Schiller, and J. Tennyson, J. Chem. Phys. 127, 154317 (2007). 10.1063/1.2794331 (Pubitemid 351265166)
22. T. Yonezu, F. Matsushima, Y. Moriwaki, K. Takagi, and T. Amano, J. Mol. Spectrosc. 256, 238 (2009). 10.1016/j.jms.2009.04.006
23. O. L. Polyansky and J. Tennyson, J. Chem. Phys. 110, 5056 (1999). 10.1063/1.478404
24. K. Chakrabarti and J. Tennyson, Euro. J. Phys. D 66, 31 (2012). 10.1140/epjd/e2011-20663-4
25. T. P. Snow and B. J. McCall, Annu. Rev. Astron. Astrophys. 44, 367 (2006). 10.1146/annurev.astro.43.072103.150624 (Pubitemid 44761670)
26. S. Miller, N. Achilleos, G. E. Ballester, T. R. Geballe, R. D. Joseph, R. Prange, D. Rego, T. Stallard, J. Tennyson, L. M. Trafton, and J. H. Waite Jr., Philos. Trans. R. Soc. London, Ser. A 358, 2485 (2000). 10.1098/rsta.2000.0662
27. T. T. Koskinen, A. D. Aylward, and S. Miller, Nature (London) 450, 845 (2007). 10.1038/nature06378 (Pubitemid 350231329)
28. S. Miller, J. Tennyson, S. Lepp, and A. Dalgarno, Nature (London) 355, 420 (1992). 10.1038/355420a0
29. P. Drossart, J. P. Maillard, J. Caldwell, S. J. Kim, J. K. G. Watson, W. A. Majewski, J. Tennyson, S. Miller, S. Atreya, J. Clarke, J. H. Waite Jr., and R. Wagener, Nature (London) 340, 539 (1989). 10.1038/340539a0
30. L. Kao, T. Oka, S. Miller, and J. Tennyson, Astrophys. J. Suppl. 77, 317 (1991). 10.1086/191606
31. L. Neale, S. Miller, and J. Tennyson, Astrophys. J. 464, 516 (1996). 10.1086/177341 (Pubitemid 126076974)
32. T. Sochi and J. Tennyson, Mon. Not. R. Astron. Soc. 405, 2345 (2010). 10.1111/j.1365-2966.2010.16665.x
33. L. Neale and J. Tennyson, Astrophys. J. 454, L169 (1995). 10.1086/309789
34. S. Miller, T. Stallard, H. Melin, and J. Tennyson, Faraday Discuss. 147, 283 (2010). 10.1039/c004152c
35. C. M. Coppola, L. Lodi, and J. Tennyson, Mon. Not. R. Astron. Soc. 415, 487 (2011). 10.1111/j.1365-2966.2011.18723.x
36. A. Carrington, I. R. McNab, and Y. D. West, J. Chem. Phys. 98, 1073 (1992). 10.1063/1.464331
37. W. Cencek, J. Rychlewski, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831 (1998). 10.1063/1.475702
38. R. A. Bachorz, W. Cencek, R. Jaquet, and J. Komasa, J. Chem. Phys. 131, 024105 (2009). 10.1063/1.3167795
39. M. Pavanello and L. Adamowicz, J. Chem. Phys. 130, 034104 (2009). 10.1063/1.3058634
40. See supplementary material at http://dx.doi.org/10.1063/1.4711756 E-JCPSA6-136-004219 for electronic versions of all the the potential energy surfaces as FORTRAN programs plus numerical values of the electronic and vibration-rotation energies.
41. S. G. Nash, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 21, 770 (1984).
42. M. Pavanello, W. C. Tung, and L. Adamowicz, Phys. Rev. A 81, 042526 (2010). 10.1103/PhysRevA.81.042526
43. W. Cencek, J. Komasa, and J. Rychlewski, Chem. Phys. Lett. 246, 417 (1995). 10.1016/0009-2614(95)01146-8
44. J. Komasa, Mol. Phys. 104, 2193 (2006). 10.1080/00268970600659461 (Pubitemid 43982597)
45. W. Cencek, J. Komasa, K. Pachucki, and K. Szalewicz, Phys. Rev. Lett. 95, 233004 (2005). 10.1103/PhysRevLett.95.233004 (Pubitemid 41776901)
46. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957). 10.1002/cpa.3160100201
47. W. Cencek and W. Kutzelnigg, Chem. Phys. Lett. 266, 383 (1997). 10.1016/S0009-2614(97)00017-1
48. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 84, 4481 (1986). 10.1063/1.450020
49. R. Jaquet, W. Cencek, W. Kutzelnigg, and J. Rychlewski, J. Chem. Phys. 108, 2837 (1998). 10.1063/1.475703
50. R. C. Whitten and F. T. Smith, J. Math. Phys. 9, 1103 (1968). 10.1063/1.1664683
51. B. R. Johnson, J. Chem. Phys. 73, 5051 (1980). 10.1063/1.439983
52. L. P. Viegas, A. Alijah, and A. J. C. Varandas, J. Chem. Phys. 126, 074309 (2007). 10.1063/1.2566770
53. The exclusion of the 843 geometry points was due to a technicality: A glitch in the FORTRAN code employed for the conversion to Cartesian coordinates, needed by the ECG code, generated inaccurate coordinates for these points. The remaining 41 655 points have been double-checked afterwards and the accuracy of their coordinates confirmed.
54. F. O. Ellison, J. Am. Chem. Soc. 85, 3540 (1963). 10.1021/ja00905a002
55. L. Wolniewicz, J. Chem. Phys. 99, 1851 (1993). 10.1063/1.465303
56. L. Wolniewicz, J. Chem. Phys. 103, 1792 (1995). 10.1063/1.469753
57. D. M. Bishop and R. W. Wetmore, Mol. Phys. 26, 145 (1973). 10.1080/00268977300101461
58. J. M. Peek, J. Chem. Phys. 43, 3004 (1965). 10.1063/1.1697265
59. I. Last and M. Baer, J. Chem. Phys. 75, 288 (1981). 10.1063/1.441835
60. A. J. C. Varandas and A. I. Voronin, Mol. Phys. 95, 497 (1995). 10.1080/00268979500101271
61. H. Weyl, The Classical Theory of Groups (Princeton University, 1946).
62. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
63. O. L. Polyansky, A. Alijah, N. F. Zobov, I. I. Mizus, R. Ovsyannikov, J. Tennyson, L. Lodi, T. Szidarovszky, and A. G. Császár, Spectroscopy of H3+ based on new high accuracy global potential energy surface., Philos. Trans. R Soc. London, Ser. A (in press).
64. O. L. Polyansky, B. M. Dinelli, C. R. Le Sueur, and J. Tennyson, J. Chem. Phys. 102, 9322 (1995). 10.1063/1.468799
65. 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
66. G. Czakó, T. Furtenbacher, A. G. Császár, and V. Szalay, Mol. Phys. 102, 2411 (2004). 10.1080/0026897042000274991 (Pubitemid 40009724)
67. T. Furtenbacher, G. Czakó, B. T. Sutcliffe, A. G. Császár, and V. Szalay, J. Mol. Struct. 780-781, 283 (2006). 10.1016/j.molstruc.2005.06.052 (Pubitemid 43019167)
68. T. Szidarovszky, G. Czakó, and A. G. Császár, Phys. Chem. Chem. Phys. 12, 8373 (2010). 10.1039/c001124j
69. L. Wolniewicz, J. Chem. Phys. 90, 371 (1989). 10.1063/1.456483
70. L. Wolniewicz and J. Hinze, J. Chem. Phys. 101, 9817 (1994). 10.1063/1.467947
71. J. Tennyson, P. Barletta, M. A. Kostin, O. L. Polyansky, and N. F. Zobov, Spectrochim. Acta, Part A 58, 663 (2002). 10.1016/S1386-1425(01)00663-1 (Pubitemid 34154831)
72. O. L. Polyansky, A. G. Császár, 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)
73. R. E. Moss, Mol. Phys. 89, 195 (1999). 10.1080/002689796174083
74. W. J. Briels, J. Tennyson, M. Claessens, T. van der Lee, and A. van der Avoird, Int. J. Quantum Chem. 23, 1091 (1983). 10.1002/qua.560230333
75. B. M. Dinelli, O. L. Polyansky, and J. Tennyson, J. Chem. Phys. 103, 10433 (1995). 10.1063/1.469892
76. E. Mátyus, C. Fábri, T. Szidarovszky, G. Czakó, W. D. Allen, and A. G. Császár, J. Chem. Phys. 133, 034113 (2010). 10.1063/1.3451075
77. J. Tennyson, Rep. Prog. Phys. 57, 421 (1995). 10.1088/0034-4885/58/4/002
78. C. Schwartz and R. J. Le Roy, J. Mol. Spectrosc. 121, 420 (1987). 10.1016/0022-2852(87)90059-2
79. R. Jaquet and W. Kutzelnigg, Chem. Phys. 346, 69 (2008). 10.1016/j.chemphys.2008.02.068
80. P. R. Bunker and R. E. Moss, J. Mol. Spectrosc. 80, 217 (1980). 10.1016/0022-2852(80)90283-0
81. D. W. Schwenke, J. Phys. Chem. A 105, 2352 (2001). 10.1021/jp0032513 (Pubitemid 35372969)
82. P. Schiffels, A. Alijah, and J. Hinze, Mol. Phys. 101, 175 (2003). 10.1080/00268970210158687
83. P. Schiffels, A. Alijah, and J. Hinze, Mol. Phys. 101, 189 (2003). 10.1080/00268970210158713
84. A. Alijah, J. Mol. Spectrosc. 264 (2), 111 (2010). 10.1016/j.jms.2010.09. 009
85. K. Pachucki and J. Komasa, J. Chem. Phys. 130, 164113 (2009). 10.1063/1.3114680
86. P. Pyykko, K. G. Dyall, A. G. Csaszar, G. Tarczay, O. L. Polyansky, and J. Tennyson, Phys. Rev. A 63, 024502 (2001). 10.1103/PhysRevA.63.024502