Ab initio study of the intermolecular potential energy surface in the ion-induced-dipole hydrogen-bonded O 2 -(X 2Π g)-H 2(X 1Σ g +) complex

Journal of Physical Chemistry A

Volumn 116, Issue 3, 2012, Pages 1069-1076

  Fawzy, Wafaa M ^a  

^a MURRAY STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; ANHARMONIC OSCILLATORS; BARRIER HEIGHTS; BIOLOGICAL MOLECULE; CENTERS-OF-MASS; CLOSED SHELLS; COMPLETE BASIS SET LIMIT; COUPLED-CLUSTER SINGLES AND DOUBLES; DISSOCIATION ENERGIES; EXPERIMENTAL INVESTIGATIONS; GEOMETRY OPTIMIZATION; GLOBAL MINIMA; GROUND ELECTRONIC STATE; HARTREE-FOCK; HYDROGEN ATOMS; INTERMOLECULAR INTERACTIONS; INTERMOLECULAR POTENTIAL ENERGY SURFACES; L-SHAPED; LARGE-AMPLITUDE MOTION; MINIMUM-ENERGY STRUCTURES; SADDLE POINT; SUPEROXIDE RADICAL;

ATMOSPHERIC CHEMISTRY; CALCULATIONS; ELECTRONIC STATES; GEOMETRY; HYDROGEN BONDS; IONS; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

COMPLEXATION;

HYDROGEN; OXYGEN;

ARTICLE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

HYDROGEN; HYDROGEN BONDING; OXYGEN; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 84856376948     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2088753     Document Type: Article

References (45)

1. Naqui, A.; Chance, B.; Cadenas, E. Annu. Rev. Biochem. 1986, 55, 137
2. Schöneich, C. Reactive oxygen species and biological aging: a mechanistic approach Exp. Gerontol. 1999, 34 (1) 19-34 (Pubitemid 29085065)
3. Salvemini, D.; Wang, Z.-Q.; Zweier, J. L.; Samouilov, A.; MacArthur, H.; Misko, T. P.; Currie, M. G.; Cuzzocrea, S.; Sikorski, J. A.; Riley, D. P. A nonpeptidyl mimic of superoxide dismutase with therapeutic activity in rats Science 1999, 286 (5438) 304-306 (Pubitemid 29484695)
4. Laight, D. W.; Carrier, M. J.; Anngard, E. E. Cardiovasc. Res. 2000, 47, 457
5. Carr, A.; Frei, B. Free Radical Biol. Med. 2000, 28, 1806
6. Taddei, S.; Virdis, A.; Ghiadoni, L.; Salvetti, G.; Salvetti, A. J. Nephrol. 2000, 13, 205
7. Svishchev, I. M.; Boyd, R. J. Van der Waals Complexes of Water with Oxygen and Nitrogen: Infrared Spectra and Atmospheric Implications J. Phys. Chem. A 1998, 102 (37) 7294-7296 (Pubitemid 128578164)
8. Kjaergaard, H. G.; Robinson, T. W.; Howard, D. L.; Daniel, J. S.; Headrick, J. E.; Vaida, V. Complexes of Importance to the Absorption of Solar Radiation J. Phys. Chem. A 2003, 107 (49) 10680-10686
9. Houghton, J. Madrid 1995: Diagnosing climate change Nature (London, U.K.) 2008, 455 (7214) 737-738
10. -) in water J. Am. Chem. Soc. 1982, 104 (13) 3552-3555
11. Weber, J. M.; Kelley, J. A.; Nielsen, S. B.; Ayotte, P.; Johnson, M. A. Isolating the spectroscopic signature of a hydration shell with the use of clusters: superoxide tetrahydrate Science 2000, 287 (5462) 2461-2463 (Pubitemid 30185436)
12. Schneider, H.; Weber, J. M.; Myshakin, E. M.; Jordan, K. D.; Bopp, J.; Herden, T.; Johnson, M. A. J. Chem. Phys. 2007, 127, 084319
13. n clusters J. Comput. Chem. 1986, 7 (3) 294-305
14. 2O J. Comput. Chem. 1989, 10 (1) 55-62
15. 2 Mol. Phys. 1991, 74 (2) 333-351
16. 2O). An ab initio molecular orbital study Phys. Chem. Chem. Phys. 1999, 1 (17) 3961-3966
17. n=1-5 Mol. Phys. 2002, 100 (6) 875-879 (Pubitemid 35445955)
18. 2O Phys. Chem. Chem. Phys. 2004, 6 (18) 4385-4390
19. Sheu, W. S.; Chiou, M. F. J. Phys. Chem. A 2011, 115 (1) 99-104
20. n clusters (n = 2-5) J. Chem. Phys. 2006, 125 (9) 094307
21. 2 complex J. Chem. Phys. 2009, 131 (4) 044318/1-044318/7
22. Leininger, M. L.; Sherrill, C. D.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 1998, 108, 6717
23. Christiansen, O.; Koch, H.; Jorgensen, P.; Olsen, J. Chem. Phys. Lett. 1996, 256, 185
24. 2-HF complex J. Chem. Phys. 2006, 124 (16) 164303/1-164303/7
25. 2-NH(X) van der Waals complex J. Chem. Phys. 2005, 122 (14) 144318/1-144318/8
26. 2 van der Waals complex J. Chem. Phys. 2007, 126 (15) 154311/1-154311/6
27. Knowles, P. J.; Hampel, C.; Werner, H. J. Coupled cluster theory for high spin, open shell reference wave functions J. Chem. Phys. 1993, 99 (7) 5219-27
28. Knowles, P. J.; Hampel, C.; Werner, H.-J. Erratum: "Coupled cluster theory for high spin, open shell reference wave functions" [J. Chem. Phys. 99, 5219 (1993)] J. Chem. Phys. 2000, 112 (6) 3106-3107
29. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98 (11) 8718
30. g Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV J. Phys. Chem. A 2003, 107 (41) 8521-8529
31. Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90 (2) 1007-1023
32. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions J. Chem. Phys. 1992, 96 (9) 6796-6806
33. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; et al. MOLPRO version 2009.1, a package of ab initio programs; http://www.molpro.net.
34. Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G., with contributions from Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Cheng, L.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.;; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; Mück, L. A.; O'Neill, D. P.; Price, D. R.; Prochnow, E.; Puzzarini, C.; Ruud, K.; Schiffmann, F.; Schwalbach, W.; Stopkowicz, S.; Tajti, A.; Vázquez, J.; Wang, F.; Watts, J. D. and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. CFOUR, a quantum chemical program package, see http://www.cfour.de.
35. Boys, S. F.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Mol. Phys. 1970, 19 (4) 553-566
36. Xantheas, S. S. On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy J. Chem. Phys. 1996, 104 (21) 8821-8824 (Pubitemid 126733043)
37. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
38. McLean, A. D.; Yoshimine, M. J. Chem. Phys. 1966, 45, 3676
39. Feller, D. J. Chem. Phys. 1992, 96 (8) 11
40. 2DF J. Chem. Phys. 1990, 93 (9) 6334-6349
41. 2Π) J. Chem. Phys. 1993, 98 (3) 1843-1855
42. 2 Π) Mol. Phys. 1994, 83 (3) 405-428
43. Horvath, S.; McCoy, A. B.; Roscioli, J. R.; Johanson, M. A. J. Phys. Chem. A 2008, 112 (48) 12337-12344
44. McCoy, A. B.; Huang, X.; Carter, S.; Bowman, J. M. J. Chem. Phys. 2005, 123, 064317-064317-14
45. Hinkle, C. E.; Petit, A. S.; McCoy, A. B. J. Mol. Spectrosc. 2011, 268, 189-198