The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Bozkaya, Uǧur ^a   Turney, Justin M ^b   Yamaguchi, Yukio ^b   Schaefer III, Henry F ^b  

^a ATATÜRK UNIVERSITY   (Turkey)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO QUANTUM CHEMICAL METHODS; ANHARMONIC; BORN-OPPENHEIMER CORRECTIONS; COMPLETE BASIS SET LIMIT; CORE CORRELATION; DISSOCIATION ENERGIES; DISSOCIATION REACTIONS; ENDOTHERMICITY; ENERGY SPLITTINGS; FIRST-ORDER; FOCAL POINTS; ISOMERIZATION REACTION; KINETIC ANALYSIS; KINETIC ISOTOPE EFFECTS; KINETIC MODELING; RATE EQUATIONS; REACTION ENERGY; RELATIVISTIC EFFECTS; ROOM TEMPERATURE; SINGLET-TRIPLET; TOTAL ENERGY; TRIPLET POTENTIAL; UNIMOLECULAR RATE CONSTANTS; ZERO-POINT VIBRATIONAL ENERGIES;

CARRIER MOBILITY; ISOMERIZATION; ISOMERS; ISOTOPES; KINETICS; MOLECULES; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

DISSOCIATION;

EID: 84860440127     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4704895     Document Type: Article

References (94)

1. J. A. Miller and C. T. Bowman, Prog. Energy Combust. Sci. 15, 287 (1989). 10.1016/0360-1285(89)90017-8
2. K. M. Miranda, Coord. Chem. Rev. 249, 433 (2005). 10.1016/j.ccr.2004.08. 010
3. J. M. Fukuto, A. S. Dutton, and K. N. Houk, ChemBioChem 6, 612 (2005). 10.1002/cbic.200400271
4. J. M. Fukuto, C. H. Switzer, K. M. Miranda, and D. A. Wink, Annu. Rev. Pharmacol. Toxicol. 45, 335 (2005). 10.1146/annurev.pharmtox.45.120403.095959
5. F. W. Dalby, Can. J. Phys. 36, 1336 (1958). 10.1139/p58-138
6. H. W. Brown and G. C. Pimentel, J. Chem. Phys. 29, 883 (1958). 10.1063/1.1744605
7. H. B. Ellis and G. B. Ellison, J. Chem. Phys. 78, 6541 (1983). 10.1063/1.444702
8. A. A. Wu, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Lett. 35, 316 (1975). 10.1016/0009-2614(75)85612-0
9. S. P. Walch and C. M. Rohlfing, J. Chem. Phys. 91, 2939 (1989). 10.1063/1.456964
10. P. J. Bruna and C. M. Maria, Chem. Phys. Lett. 67, 109 (1979). 10.1016/0009-2614(79)87117-1
11. P. J. Bruna, Chem. Phys. 49, 39 (1980). 10.1016/0301-0104(80)85037-3
12. A. Heiberg and J. Almlöf, Chem. Phys. Lett. 85, 542 (1982). 10.1016/0009-2614(82)80355-2
13. O. Nomura and S. Iwata, Chem. Phys. Lett. 66, 523 (1979). 10.1016/0009-2614(79)80330-9
14. K. Saito and K. Tagaki, J. Mol. Spectrosc. 47, 99 (1973). 10.1016/0022-2852(73)90079-9
15. J. L. Bancroft, J. M. Hollas, and D. A. Ramsay, Can. J. Phys. 40, 322 (1962). 10.1139/p62-032
16. M. J. Y. Clement and D. A. Ramsay, Can. J. Phys. 39, 205 (1961). 10.1139/p61-015
17. J. K. Cashion and J. C. Polanyi, J. Chem. Phys. 30, 317 (1959). 10.1063/1.1729897
18. A. W. Salotto and L. Burnelle, J. Chem. Phys. 52, 2936 (1970). 10.1063/1.1673420
19. P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981). 10.1063/1.441359
20. T. J. Lee, J. Chem. Phys. 99, 9783 (1993). 10.1063/1.465460
21. T. J. Lee, Chem. Phys. Lett. 223, 431 (1994). 10.1016/0009-2614(94)00498- 6
22. C. E. Dateo, T. J. Lee, and D. W. Schwenke, J. Chem. Phys. 101, 5853 (1994). 10.1063/1.467301
23. M. E. Alikhani, C. E. Dateo, and T. J. Lee, J. Chem. Phys. 107, 8208 (1997). 10.1063/1.475123
24. A. Luna, M. Merchn, and B. O. Roos, Chem. Phys. 196, 437 (1995). 10.1016/0301-0104(95)00092-3
25. J. Ivanic and K. Ruedenberg, Theor. Chem. Acc. 120, 295 (2008). 10.1007/s00214-007-0313-7
26. D. B. Hartley and B. A. Thrush, Proc. R. Soc. London, Ser. A 297, 520 (1967). 10.1098/rspa.1967.0084
27. P. N. Clough, B. A. Thrush, D. A. Ramsay, and J. G. Stamper, Chem. Phys. Lett. 23, 155 (1973). 10.1016/0009-2614(73)80239-8
28. M. Jacox and D. Milligan, J. Mol. Spectrosc. 48, 536 (1973). 10.1016/0022-2852(73)90116-1
29. J. W. C. Johns and A. R. W. McKellar, J. Chem. Phys. 66, 1217 (1977). 10.1063/1.434013
30. J. W. C. Johns, A. R. W. McKellar, and E. Weinberger, Can. J. Phys. 61, 1106 (1983). 10.1139/p83-142
31. J. C. Petersen and M. Vervloet, Chem. Phys. Lett. 141, 499 (1987). 10.1016/0009-2614(87)85068-6
32. A. W. Salotto and L. Burnelle, Chem. Phys. Lett. 3, 80 (1969). 10.1016/0009-2614(69)80053-9
33. P. Botschwina, Mol. Phys. 32, 729 (1976). 10.1080/00268977600102171
34. P. Botschwina, Chem. Phys. 40, 33 (1979). 10.1016/0301-0104(79)85116-2
35. O. Nomura, Int. J. Quantum Chem. 18, 143 (1980). 10.1002/qua.560180120
36. R. N. Dixon, K. B. Jones, M. Noble, and S. Carter, Mol. Phys. 42, 455 (1981). 10.1080/00268978100100391
37. R. Guadagnini, G. Schatz, and S. P. Walch, J. Chem. Phys. 102, 774 (1995). 10.1063/1.469191
38. D. H. Mordaunt, H. Flöthmann, M. Stumpf, H. M. Keller, C. Beck, R. Schinke, and K. Yamashita, J. Chem. Phys. 107, 6603 (1997). 10.1063/1.475163
39. J. Demaison, L. Margulés, and J. E. Boggs, Chem. Phys. 260, 65 (2000). 10.1016/S0301-0104(00)00253-6
40. J. Demaison, A. G. Csszr, and A. Dehayem-Kamadjeu, J. Phys. Chem. A 110, 13609 (2006). 10.1021/jp064769v
41. M. Keeli, T. Shiozaki, K. Yagi, and S. Hirata, Mol. Phys. 107, 1283 (2009). 10.1080/00268970902889626
42. R. Shepard, G. S. Kedziora, H. Lischka, I. Shavitt, T. Müller, P. G. Szalay, M. Kllay, and M. Seth, Chem. Phys. 349, 37 (2008). 10.1016/j.chemphys. 2008.03.009
43. A. Li, H. Han, and D. Xie, J. Chem. Phys. 135, 104304 (2011). 10.1063/1.3632994
44. R. Patrick and D. M. Golden, J. Phys. Chem. 88, 491 (1984). 10.1021/j150647a034
45. B. L. Ulich, J. M. Hollis, and L. E. Synder, Astrophys. J. 217, L105 (1977). 10.1086/182549
46. B. E. Turner, Astrophys. J., Suppl. Ser. 76, 617 (1991). 10.1086/191577
47. K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
48. K. Andersson, P.-A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1990). 10.1063/1.462209
49. K. Andersson and B. O. Roos, in Modern Electronic Structure Theory Part II, Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarkony, (World Scientific, London, 1995), pp. 55-109.
50. B. O. Roos, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. Dykstra, (Elsevier, New York, 2005), pp. 725-764.
51. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991). 10.1016/0009-2614(91) 90005-T
52. 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
53. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990). 10.1063/1.459684
54. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
55. X. Zhang, A. T. Maccarone, M. R. Nimlos, S. Kato, V. M. Bierbaum, G. B. Ellison, B. Ruscic, A. C. Simmonett, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 126, 044312 (2007). 10.1063/1.2409927
56. K. L. Bak, J. Gauss, P. Jrgensen, J. Olsen, T. Helgaker, and J. F. Stanton, J. Chem. Phys. 114, 6548 (2001). 10.1063/1.1357225
57. U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 132, 064308 (2010). 10.1063/1.3310285
58. A. L. L. East and W. D. Allen, J. Chem. Phys. 99, 4638 (1993). 10.1063/1.466062
59. M. S. Schuurman, S. R. Muir, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 120, 11586 (2004). 10.1063/1.1707013
60. J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, H. F. Schaefer, A. G. Csszr, and G. Tarczay, Chem.-Eur. J. 9, 2173 (2003). 10.1002/chem.200204408
61. A. G. Csszr, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 108, 9751 (1998). 10.1063/1.476449
62. A. G. Csszr, G. Tarczay, M. L. Leininger, O. L. Polyansky, J. Tennyson, and W. D. Allen, in Spectroscopy from Space, edited by, J. Demaison, and, K. Sarka, (Kluwer, Dordrecht, 2007), pp. 317-340.
63. J. Bomble, J. F. Stanton, M. Kllay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005). 10.1063/1.1950567
64. M. Kllay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). 10.1063/1.2121589
65. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
66. A. K. Wilson, T. van Mourik, and T. H. Dunning, J. Mol. Struct. 388, 339 (1996). 10.1016/S0166-1280(96)80048-0
67. D. Feller, J. Chem. Phys. 98, 7059 (1993). 10.1063/1.464749
68. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
69. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 84, 4481 (1986). 10.1063/1.450020
70. H. Sellers and P. Pulay, Chem. Phys. Lett. 103, 463 (1984). 10.1016/0009-2614(84)85277-X
71. S. A. Perera and R. J. Bartlett, Chem. Phys. Lett. 216, 606 (1993). 10.1016/0009-2614(93)90150-Y
72. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976). 10.1364/JOSA.66.001010
73. M. Kllay and J. Gauss, J. Chem. Phys. 120, 6841 (2004). 10.1063/1.1668632
74. M. Kllay, P. G. Szalay, and P. R. Surjan, J. Chem. Phys. 117, 980 (2002). 10.1063/1.1483856
75. M. Kllay, J. Gauss, and P. G. Szalay, J. Chem. Phys. 119, 2991 (2003). 10.1063/1.1589003
76. M. Kllay and J. Gauss, J. Chem. Phys. 121, 9257 (2004). 10.1063/1.1805494
77. K. Sarka and J. Demaison, in Computational Molecular Spectroscopy, edited by, P. Jensen, and, P. R. Bunker, (Wiley, Chichester, 2000), pp. 255-304.
78. W. D. Allen and A. G. Csszr, J. Chem. Phys. 98, 2983 (1993). 10.1063/1.464127
79. W. D. Allen, A. G. Csszr, V. Szalay, and I. M. Mills, Mol. Phys. 89, 1213 (1996). 10.1080/002689796173138
80. ANHARM is a fortran program written for VPT2 analysis by Y. Yamaguchi and H. F. Schaefer, Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, USA, 2009.
81. W. H. Miller, R. Hernandez, N. C. Handy, D. Jayatilaka, and A. Willetts, Chem. Phys. Lett. 172, 62 (1990). 10.1016/0009-2614(90)87217-F
82. K. A. Holbrook, M. J. Pilling, and S. H. Robertson, Unimolecular Reactions, 2nd ed. (Wiley, New York, 1996), pp. 39-77.
83. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics, 2nd ed. (Prentice-Hall, New Jersey, 1999), pp. 287-382.
84. MULTIWELL-2009.3 software, 2009, designed and maintained by John R. Barker with contributors N. F. Ortiz, J. M. Preses, L. L. Lohr, A. Maranzana, P. J. Stimac, and L. T. Nguyen, University of Michigan, Ann Arbor, MI, see http://aoss.engin.umich.edu/multiwell/.
85. J. R. Barker, Int. J. Chem. Kinet. 33, 232 (2001). 10.1002/kin.1017
86. J. R. Barker, L. M. Yoder, and K. D. King, J. Phys. Chem A 105, 796 (2001). 10.1021/jp002077f
87. W. H. Miller, J. Am. Chem. Soc. 101, 6810 (1979). 10.1021/ja00517a004
88. MATLAB 7.0.4, The Language of Technical Computing, The MathWorks Inc., Natick, MA, 2005.
89. T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, Theor. Chem. Acc. 75, 81 (1989). 10.1007/BF00527711
90. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem., Symp. 23, 199 (1989). 10.1002/qua.560360824
91. D. Jayatilaka and T. J. Lee, J. Chem. Phys. 98, 9734 (1993). 10.1063/1.464352
92. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules, Vol. 4 (Van Nostrand, Princeton, 1979).
93. J. F. Ogilvie, J. Mol. Struct. 31, 407 (1976). 10.1016/0022-2860(76) 80021-X
94. See supplementary material at http://dx.doi.org/10.1063/1.4704895 E-JCPSA6-136-011217 for geometries, harmonic, and anhormonic frequencies, and rate constants for isotopic species.