The Journal of Physical Chemistry A
ARTICLE
“ring structure model” (b) used in Table 3); NOþ(H2O)3: 33,
55, 62, 77, 108, 195, 208, 256, 290, 320, 365, 374, 407, 524, 811,
919, 1006, 1594, 1647, 1660, 2040, 3154, 3272, 3789, 3800, 3896,
3910 (corresponds to the “trigonal structure model” (c) used in
Table 3); NOþ(H2O)3: 6.4 [25], 16.1 [25], 48, 67, 108, 116, 181,
184, 189, 210, 275, 321, 324, 326, 343, 347, 1648, 1651, 1653,
2150, 3791, 3792, 3793, 3899, 3899, 3900 (corresponds to the
“Cs structure model” (d) used in Table 3); NOþ(H2O)4: 25, 45,
64, 96, 110, 144, 201, 209, 211, 232, 240, 267, 301, 304, 322, 368,
446, 526, 592, 660, 804, 913, 1635, 1637, 1658, 1687, 2070, 3417,
3472, 3552, 3810, 3850, 3852, 3859, 3922 (corresponds to the
“ring þ 1 down front structure model” (e and f) used in Table 3).
Rotational constants (in cmꢀ1). NOþ: 2.00; H2O: 27.9, 14.5,
9.28; NOþ(H2O): 1.98, 0.23, 0.21; NOþ(H2O)2: 0.22, 0.177,
0.107; NOþ(H2O)3 (trigonal): 0.122, 0.067, 0.045; NOþ(H2O)3
(ring): 0.167, 0.076, 0.055; NOþ(H2O)3 (Cs): 0.101, 0.079, 0.050;
NOþ(H2O)4 (ring þ 1 down front): 0.115, 0.034, 0.031.
Frequencies and rotational constants for NOþ and H2O
are from the JANAF tables,28 for NOþ(H2O)n from CCSD
calculations, for details see Relph et al.9 and part II; for NOþ-
(H2O)2, [25] signals nearly free rotation.
(9) Relph, R. A.; Guasco, T. L.; Elliott, B. M.; Kamrath, M. Z.;
McCoy, A. B.; Steele, R. P.; Schofield, D. P.; Jordan, K. D.; Viggiano,
A. A.; Ferguson, E. E.; Johnson, M. A. Science 2010, 327, 308.
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Dissociation energies (at 0 K, in kcal molꢀ1). NOþ(H2O):
19.2; NOþ(H2O)2: 15.1; NOþ(H2O)3 (ring); 14.4, NOþ(H2O)3
(trigonal): 13.3; NOþ(H2O)3 (Cs): 13.6, NOþ(H2O)4 (ringþ1
down front f NOþ(H2O)3 (Cs)): 12.2; NOþ(H2O)4 (ring þ 1
down front f NOþ(H2O)3 (trigonal)): 12.4; from RI-MP2/aug-
cc-pVTZ calculations of this work, for details see Relph et al.9 and
part II; the NOþ(H2O)4 value coincides with that from Asada
et al.10
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(25) Troe, J. Int. J. Chem. Kinet. 2001, 33, 878.
(26) Troe, J.; Ushakov, V. G. J. Phys. Chem. A 2009, 113, 3940.
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(28) JANAF Thermochemical Tables, 4th ed.; Chase, M. W., Ed.;
National Institute of Standards and Technology: Gaithersburg, MD,
1998.
Anharmonicity factors: Fanh ≈ 1.66, estimated as for H2O2 and
H2CO26 and for HNO3;25 see text.
Langevin collision frequencies Z for M = He (in cm3
moleculeꢀ1 sꢀ1): 5.5 ꢁ 10ꢀ10 for n = 1 and 2; 5.4 ꢁ 10ꢀ10 for
n = 3 and 4.
’ AUTHOR INFORMATION
Corresponding Author
*E-mail: afrl.rvb.pa@hanscom.af.mil.
’ ACKNOWLEDGMENT
The AFRL authors are grateful for the support by the Air
Force Office of Scientific Research of this work. N.E. acknowl-
edges funding from the Institute for Scientific Research of Boston
College (FA8718-04-C-0055) and the Air Force Summer Fa-
culty Fellowship Program. Financial support by the European
Office of Aerospace Research and Development (Grant Award
No FA 8655-10-1-3057) is also gratefully acknowledged.
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dx.doi.org/10.1021/jp2032803 |J. Phys. Chem. A 2011, 115, 7582–7590