High-level, first-principles, full-dimensional quantum calculation of the ro-vibrational spectrum of the simplest criegee intermediate (CH2OO)

Journal of Physical Chemistry Letters

Volumn 5, Issue 13, 2014, Pages 2364-2369

  Li, Jun ^a   Carter, Stuart ^b   Bowman, Joel M ^b   Dawes, Richard ^c   Xie, Daiqian ^d   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b EMORY UNIVERSITY   (United States)

^c MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (United States)

^d NANJING UNIVERSITY   (China)

Author keywords

ab initio calculations; Criegee intermediate; potential energy surface; ro vibrational spectrum

Indexed keywords

POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA;

AB INITIO CALCULATIONS; CRIEGEE INTERMEDIATES; GROUND ELECTRONIC STATE; INVARIANT POLYNOMIALS; RO-VIBRATIONAL SPECTRUM; ROOT-MEAN SQUARE ERRORS; ROTATIONAL CONSTANTS; UNIMOLECULAR REACTIONS;

CALCULATIONS;

EID: 84903825598     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501059m     Document Type: Article

References (51)

1. Johnson, D.; Marston, G. The Gas-Phase Ozonolysis of Unsaturated Volatile Organic Compounds in the Troposphere Chem. Soc. Rev. 2008, 37, 699-716
2. Criegee, R. Mechanism of Ozonolysis Angew. Chem., Int. Ed. 1975, 14, 745-752
3. Taatjes, C. A.; Shallcross, D. E.; Percival, C. J. Research Frontiers in the Chemistry of Criegee Intermediates and Tropospheric Ozonolysis Phys. Chem. Chem. Phys. 2014, 16, 1704-1718
4. Vereecken, L.; Francisco, J. S. Theoretical Studies of Atmospheric Reaction Mechanisms in the Troposphere Chem. Soc. Rev. 2012, 41, 6259-6293
5. 2 Science 2012, 335, 204-207
6. 3CHOO Science 2013, 340, 177-180
7. Kjaergaard, H. G.; Kurten, T.; Nielsen, L. B.; Jorgensen, S.; Wennberg, P. O. Criegee Intermediates React with Ozone J. Phys. Chem. Lett. 2013, 4, 2525-2529
8. 2OO) Reactions with Acetone, Acetaldehyde, and Hexafluoroacetone Phys. Chem. Chem. Phys. 2012, 14, 10391-10400
9. 2OO and Its Implications in Atmospheric Chemistry Nat. Chem. 2014, 6, 477-483
10. 2OO J. Am. Chem. Soc. 2012, 134, 20045-20048
11. 2OO J. Chem. Phys. 2013, 139, 141103
12. 3CHOO J. Chem. Phys. 2013, 138, 244307
13. 2OO J. Phys. Chem. Lett. 2013, 4, 4201-4205
14. 2OO Phys. Chem. Chem. Phys. 2014, 16, 10438-10443
15. Wadt, W. R.; Goddard, W. A. The Electronic Structure of the Criegee Intermediate. Ramifications for Mechanism of Ozonolysis J. Am. Chem. Soc. 1975, 97, 3004-3021
16. Cremer, D.; Gauss, J.; Kraka, E.; Stanton, J. F.; Bartlett, R. J. A CCSD(T) Investigation of Carbonyl Oxide and Dioxirane-Equilibrium Geometries, Dipole Moments, Infrared Spectra, Heats of Formation and Isomerization Energies Chem. Phys. Lett. 1993, 209, 547-556
17. Anglada, J. M.; Bofill, J. M.; Olivella, S.; Sole, A. Unimolecular Isomerizations and Oxygen Atom Loss in Formaldehyde and Acetaldehyde Carbonyl Oxides. A Theoretical Investigation J. Am. Chem. Soc. 1996, 118, 4636-4647 (Pubitemid 26180019)
18. 2OO J. Chem. Phys. 2013, 139, 101103
19. 2C-O-O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning J. Phys. Chem. Lett. 2013, 4, 4133-4139
20. 2OO in the Gas Phase J. Mol. Spectrosc. 2014, 297, 16-20
21. 2OO Science 2013, 340, 174-176
22. 2 J. Phys. Chem. A 2002, 106, 2988-2993
23. Nguyen, M. T.; Nguyen, T. L.; Ngan, V. T.; Nguyen, H. M. T. Heats of Formation of the Criegee Formaldehyde Oxide and Dioxirane Chem. Phys. Lett. 2007, 448, 183-188 (Pubitemid 350026543)
24. 2OO Chem. Phys. Lett. 2013, 585, 15-20
25. Kalinowski, J.; Rasanen, M.; Heinonen, P.; Kilpelainen, I.; Gerber, R. B. Isomerization and Decomposition of a Criegee Intermediate in the Ozonolysis of Alkenes: Dynamics Using a Multireference Potential Angew. Chem., Int. Ed. 2014, 53, 265-268
26. Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces J. Chem. Phys. 2013, 139, 054112
27. Li, J.; Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces. II. Four-Atomic Systems J. Chem. Phys. 2013, 139, 204103
28. Bowman, J. M.; Carter, S.; Huang, X. Multimode: A Code to Calculate Rovibrational Energies of Polyatomic Molecules Int. Rev. Phys. Chem. 2003, 22, 533-549
29. Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
30. Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104
31. MOLPRO2012. Molpro, Version 2012.1, a Package of Ab Initio Programs. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; M. Schütz, See http://www.Molpro.Net.
32. Braams, B. J.; Bowman, J. M. Permutationally Invariant Potential Energy Surfaces in High Dimensionality Int. Rev. Phys. Chem. 2009, 28, 577-606
33. Bowman, J. M.; Czakó, G.; Fu, B. High-Dimensional Ab Initio Potential Energy Surfaces for Reaction Dynamics Calculations Phys. Chem. Chem. Phys. 2011, 13, 8094-8111
34. 2 Reaction J. Chem. Phys. 2012, 136, 041103
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J.; J. A.; Peralta; J, E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian09, Gaussian, Inc.: Wallingford, CT, 2009.
36. 2 Reaction on a New Permutationally Invariant Neural Network Potential Energy Surface J. Chem. Phys. 2014, 140, 044327
37. 2 Reaction Phys. Chem. Chem. Phys. 2014, 16, 6753-6763
38. + + H Reaction J. Chem. Phys. 2014, 140, 224313
39. Xie, Z.; Bowman, J. M. Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting Via Monomial Symmetrization J. Chem. Theor. Comput. 2010, 6, 26-34
40. Raff, L. M.; Komanduri, R.; Hagan, M.; Bukkapatnam, S. T. S. Neural Networks in Chemical Reaction Dynamics; Oxford University Press: Oxford, U.K., 2012.
41. Wang, Y.; Huang, X.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Flexible, Ab Initio Potential, and Dipole Moment Surfaces for Water. I. Tests and Applications for Clusters up to the 22-Mer J. Chem. Phys. 2011, 134, 094509
42. Watson, J. K. G. Simplification of Molecular Vibration-Rotation Hamiltonian Mol. Phys. 1968, 15, 479-490
43. Bowman, J. M. The Self-Consistent-Field Approach to Polyatomic Vibrations Acc. Chem. Res. 1986, 19, 202-208
44. Ratner, M. A.; Gerber, R. B. Excited Vibrational States of Polyatomic Molecules: The Semiclassical Self-Consistent-Field Approach J. Phys. Chem. 1986, 90, 20-30
45. Carter, S.; Bowman, J. M. The Adiabatic Rotation Approximation for Rovibrational Energies of Many-Mode Systems: Description and Tests of the Method J. Chem. Phys. 1998, 108, 4397-4404 (Pubitemid 128571247)
46. Carter, S.; Bowman, J. M.; Handy, N. C. Extensions and Tests of "Multimode": A Code to Obtain Accurate Vibration/Rotation Energies of Many-Mode Molecules Theor. Chem. Acc. 1998, 100, 191-198 (Pubitemid 128336923)
47. Burcl, R.; Carter, S.; Handy, N. C. Infrared Intensities from the Multimode Code Chem. Phys. Lett. 2003, 380, 237-244
48. Dawes, R.; Lolur, P.; Li, A.; Jiang, B.; Guo, H. Communication: An Accurate Global Potential Energy Surface for the Ground Electronic State of Ozone J. Chem. Phys. 2013, 139, 201103
49. Ayouz, M.; Babikov, D. Global Permutationally Invariant Potential Energy Surface for Ozone Forming Reaction J. Chem. Phys. 2013, 138, 164311
50. Tyuterev, V. G.; Kochanov, R. V.; Tashkun, S. A.; Holka, F.; Szalay, P. G. New Analytical Model for the Ozone Electronic Ground State Potential Surface and Accurate Ab Initio Vibrational Predictions at High Energy Range J. Chem. Phys. 2013, 139, 134307
51. Watts, J.; Bartlett, R. J. Coupled-Cluster Calculations of Structure and Vibrational Frequencies of Ozone: Are Triple Excitations Enough? J. Chem. Phys. 1998, 108, 2511