Calculation of rotation-vibration energy levels of the water molecule with near-experimental accuracy based on an ab initio potential energy surface

Journal of Physical Chemistry A

Volumn 117, Issue 39, 2013, Pages 9633-9643

  Polyansky, Oleg L ^a,b   Ovsyannikov, Roman I ^b   Kyuberis, Aleksandra A ^b   Lodi, Lorenzo ^a   Tennyson, Jonathan ^a   Zobov, Nikolai F ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b INSTITUTE OF APPLIED PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO POTENTIAL ENERGY SURFACE; BORN-OPPENHEIMER POTENTIALS; NON-ADIABATIC EFFECT; NONADIABATIC CORRECTIONS; QUANTUM ELECTRODYNAMICS; RO-VIBRATIONAL ENERGIES; TRANSITION FREQUENCIES;

MOLECULES; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS;

CALCULATIONS;

EID: 84885232497     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312343z     Document Type: Article

References (101)

1. Löwdin, P.-O. Expansion Theorems for the Total Wave Function and Extended Hartree-Fock Schemes Rev. Mod. Phys. 1960, 32, 328-334
2. Fröman, A. Relativistic Corrections in Many-Electron Systems Rev. Mod. Phys. 1960, 32, 317-321
3. Kirtman, B.; Mowery, R. L. Distinguisable Electron Method (DEM) for Electronic Structure Calculations. 2. Derivation of Accessible Correlation Expressions for Physical Properties and Application to Polarizability of 2-Electron Atoms J. Chem. Phys. 1971, 55, 1447
4. Slater, J. C. Correlation Problems in Solids Int. J. Quantum Chem. 1967, 1, 783-789
5. Müller, H.; Franke, R.; Vogtner, S.; Jaquet, R.; Kutzelnigg, W. Toward Spectroscopic Accuracy of ab Initio Calculations of Vibrational Frequencies and Related Quantities: a Case Study of the HF Molecule Theor. Chem. Acc. 1998, 100, 85-102
6. Császár, A. G.; Allen, W. D.; Yamaguchi, Y.; Schaefer, H. F., III. Computational Molecular Spectroscopy; John Wiley & Sons: New York, 2000; pp 15-68.
7. + Molecular Ions Phys. Rev. A 2006, 74, 052506
8. Pachucki, K.; Komasa, J. Rovibrational Levels of HD Phys. Chem. Chem. Phys. 2010, 12, 9188-9196
9. Komasa, J.; Piszczatowski, K.; Łach, G.; Przybytek, M.; Jeziorski, B.; Pachucki, K. Quantum Electrodynamics Effects in Rovibrational Spectra of Molecular Hydrogen J. Chem. Phys. 2011, 7, 3105-3115
10. Pachucki, K.; Komasa, J. Rovibrational Levels of Helium Hydride Ion J. Chem. Phys. 2012, 137, 204314
11. Matsushima, F.; Tomatsu, N.; Nagai, T.; Moriwaki, Y.; Takagi, K. Frequency Measurement of Pure Rotational Transitions J. Mol. Spectrosc. 2006, 235, 190-195
12. Cazzoli, G.; Puzzarini, C.; Harding, M. E.; Gauss, J. The Hyperfine Structure in the Rotational Spectrum of Water: Lamb-Dip Technique and Quantum-Chemical Calculations Chem. Phys. Lett. 2009, 473, 21-25
13. 3 J. Mol. Struct. 2011, 1006, 2-12
14. 18O J. Quant. Spectrosc. Radiat. Transf. 2009, 110, 573-596
15. 18O J. Quant. Spectrosc. Radiat. Transf. 2010, 111, 2160-2184
16. Tennyson, J.; Zobov, N. F.; Williamson, R.; Polyansky, O. L.; Bernath, P. F. Experimental Energy Levels of the Water Molecule J. Phys. Chem. Ref. Data 2001, 30, 735-831
17. + J. Phys. Chem. 1995, 99, 15611-15623
18. Wallace, L.; Bernath, P. F.; Livingston, W.; Hinkle, K.; Busler, J.; Guo, B. J.; Zhang, K. Q. Water on the Sun Science 1995, 268, 1155-1158
19. Pavanello, M.; Adamowicz, L.; Alijah, A.; Zobov, N. F.; Mizus, I. I.; Polyansky, O. L.; Tennyson, J.; Szidarovszky, T.; Császár, A. G.; Berg, M.; Petrignani, A.; Wolf, A. Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Mid-Visible Spectral Range Phys. Rev. Lett. 2012, 108, 023002
20. + Phys. Rev. Lett. 1980, 45, 531-534
21. + Nature 1996, 384, 334-335
22. + As the Benchmark for Rigorous ab Initio Theory J. Mol. Spectrosc. 2009, 255, 13-23
23. + by High-Resolution Infrared-Spectroscopy J. Chem. Phys. 1984, 80, 572-573
24. + Phys. Rev. Lett. 1985, 54, 1787-1789
25. - J. Chem. Phys. 1985, 54, 5368-1789
26. Partridge, H.; Schwenke, D. W. The Determination of an Accurate Isotope Dependent Potential Energy Surface from Extensive ab Initio Calculations and Experimental Data J. Chem. Phys. 1997, 106, 4618
27. -1 J. Chem. Phys. 2003, 118, 2124-2129
28. 18O Isotopologues of Water J. Mol. Spectrosc. 2006, 236, 216-223
29. -1 Opt. Spectrosc. 2011, 277, 346-349
30. Yu, S. S.; Pearson, J. C.; Drouin, B. J.; Martin-Drumel, M. A.; Pirali, O.; Vervloet, M.; Coudert, L. H.; Muller, H. S. P.; Brunken, S. Measurement and Analysis of New Terahertz and Far-Infrared Spectra of High Temperature Water J. Mol. Spectrosc. 2012, 279, 16-25
31. -1) J. Mol. Spectrosc. 2011, 269, 92-103
32. Kassi, S.; Macko, P.; Naumenko, O.; Campargue, A. The Absorption Spectrum of Water Near 750 nm by CW-CRDS: Contribution to the Search of Water Dimer Absorption Phys. Chem. Chem. Phys. 2005, 269, 2460-2467
33. -1 J. Mol. Spectrosc. 2011, 268, 28-36
34. -1 Region J. Quant. Spectrosc. Radiat. Transf. 2007, 105, 326-355
35. Polyansky, O. L.; Zobov, N. F.; Viti, S.; Tennyson, J.; Bernath, P. F.; Wallace, L. K Band Spectrum of Water in Sunspots Astrophys. J. 1997, 489, L205-L208
36. Polyansky, O. L.; Tennyson, J.; Bernath, P. F. The Spectrum of Hot Water: Rotational Transitions and Difference Bands in the (020), (100) and (001) J. Mol. Spectrosc. 1997, 186, 213-221
37. Polyansky, O. L.; Zobov, N. F.; Viti, S.; Tennyson, J. Water Vapour Line Assignments in the near Infrared J. Mol. Spectrosc. 1998, 189, 291-300
38. -1 J. Mol. Spectrosc. 2002, 211, 169-178
39. Coheur, P.-F.; Bernath, P. F.; Carleer, M.; Colin, R.; Polyansky, O. L.; Zobov, N. F.; Shirin, S. V.; Barber, R. J.; Tennyson, J. 3200 K Laboratory Emission Spectrum of Water J. Chem. Phys. 2005, 122, 074307
40. -1 Frequency Range J. Mol. Spectrosc. 2005, 233, 68-76
41. Watson, J. K. G. Determination of Centrifugal Distortion Coefficients of Asymetric-Top Molecules J. Chem. Phys. 1967, 46, 1935-1949
42. Polyansky, O. L. One-Dimensional Approximation of the Effective Rotational Hamiltonian of the Ground-State of the Water Molecule J. Mol. Spectrosc. 1985, 112, 79
43. 16O Molecule in the (010) Excited Vibrational State J. Mol. Spectrosc. 1987, 126, 113-117
44. Starikov, V. I.; Tashkun, S. A.; Tyuterev, V. G. Description of Vibration-Rotation Energies of Nonrigid Triatomic-Molecules Using the Generating Function-Method-Bending States and 2nd Triad of Water J. Mol. Spectrosc. 1992, 151, 130-147
45. Whitehead, R. J.; Handy, N. C. Variational Calculation of Vibration-Rotation Energy-Levels for Triatomic-Molecules J. Mol. Spectrosc. 1975, 55, 356-373
46. Whitehead, R. J.; Handy, N. C. Variational Calculation of Low-Lying and Excited Vibrational Levels of Water Molecule J. Mol. Spectrosc. 1976, 59, 459-469
47. Jensen, P. The Potential-Energy Surface for the Electronic Ground-State of the Water Molecule Determined from Experimental-Data Using a Variational Approach J. Mol. Spectrosc. 1989, 133, 438-460
48. Carter, S.; Handy, N. C. A Theoretical Determination of the Rovibrational Energy-Levels of the Water Molecule J. Chem. Phys. 1987, 87, 4294-4301
49. Halonen, L.; Carrington, T. Fermi Resonances and Local Modes in Water, Hydrogen-Sulfide, and Hydrogen Selenide J. Chem. Phys. 1988, 88, 4171-4185
50. 16O: a New Level of Accuracy J. Chem. Phys. 1994, 101, 7651-7657
51. 16O J. Chem. Phys. 1996, 105, 6490-6497
52. Polyansky, O. L.; Császár, A. G.; Shirin, S. V.; Zobov, N. F.; Barletta, P.; Tennyson, J.; Schwenke, D. W.; Knowles, P. J. High Accuracy ab Initio Rotation-Vibration Transitions of Water Science 2003, 299, 539-542
53. Barletta, P.; Shirin, S. V.; Zobov, N. F.; Polyansky, O. L.; Tennyson, J.; Valeev, E. F.; Császár, A. G. CVRQD Adiabatic ab Initio Ground-State Potential Surfaces for the Water Molecule J. Chem. Phys. 2006, 125, 204307
54. Zobov, N. F.; Polyansky, O. L.; Le Sueur, C. R.; Tennyson, J. Vibration-Rotation Levels of Water beyond the Born-Oppenheimer Approximation Chem. Phys. Lett. 1996, 260, 381-387
55. Császár, A. G.; Kain, J. S.; Polyansky, O. L.; Zobov, N. F.; Tennyson, J. Relativistic Correction to the Potential Energy Surface and Vibration-Rotation Levels of Water Chem. Phys. Lett. 1998, 293, 317-323
56. Császár, A. G.; Kain, J. S.; Polyansky, O. L.; Zobov, N. F.; Tennyson, J. Chem. Phys. Lett. 1999, 312, 613-616.
57. Pyykkö, P.; Dyall, K. G.; Császár, A. G.; Tarczay, G.; Polyansky, O. L.; Tennyson, J. Lamb Shift Effects in Rotation-Vibration Spectra of Water Phys. Rev. A 2001, 63, 024502
58. 2O J. Phys. Chem. A 2001, 105, 2352-2360
59. + and Its Isotopomers to Spectroscopic Accuracy J. Chem. Phys. 1999, 110, 5056-5064
60. Pavanello, M.; Adamowicz, L.; Alijah, A.; Zobov, N. F.; Mizus, I. I.; Polyansky, O. L.; Tennyson, J.; Szidarovszky, T.; Császár, A. G. Composite, Global, Purely ab Initio, Calibration-Quality J. Chem. Phys. 2012, 136, 184303
61. + Based On A New High-Accuracy Global Potential Energy Surface Philos. Trans. R. Soc. London A 2012, 370, 5001-5013
62. + Potential from Experimental Data Phys. Rev. A 1994, 50, 314-316
63. + beyond the Born-Oppenheimer Approximation Chem. Phys. Lett. 1995, 232, 295-300
64. + Including Adiabatic and Relativistic Effects. I. Calculation of the Potential Points J. Chem. Phys. 1998, 108, 2831
65. Tarczay, G.; Császár, A. G.; Polyansky, O. L.; Tennyson, J. Ab Initio Rovibrational Spectroscopy of Hydrogen Sulphide J. Chem. Phys. 2001, 115, 1229-1242
66. Tarczay, G.; Császár, A. G.; Klopper, W.; Quiney, H. M. Anatomy of Relativistic Energy Corrections in Light Molecular Systems Mol. Phys. 2001, 99, 1769-1794
67. Császár, A. G.; Czako, G.; Furtenbacher, T.; Tennyson, J.; Szalay, V.; Shirin, S. V.; Zobov, N. F.; Polyansky, O. L. On Equilibrium Structures of the Water Molecule J. Chem. Phys. 2005, 122, 214305
68. Cortez, M.; Brinkmann, N.; Polik, W.; Taylor, P. R.; Bomble, Y.; Stanton, J. Factors Contributing to the Accuracy of Harmonic Force Field Calculations for Water J. Chem. Theory Comput. 2007, 3, 1267-1274
69. 2O J. Chem. Phys. 2008, 129, 044312
70. Kahn, K.; Kirtman, B.; Noga, J.; Ten-no, S. Anharmonic Vibrational Analysis of Water with Traditional and Explicitly Correlared Coupled Cluster Methods J. Chem. Phys. 2010, 133, 074106
71. Feller, D.; Peterson, K. A. High Level Coupled Cluster Determination of the Structure, Frequencies, and Heat of Formation of Water J. Chem. Phys. 2009, 131, 154306
72. Maksytenko, P.; Muenter, J. S.; Zobov, N. F.; Shirin, S. V.; Polyansky, O. L.; Rizzo, T. R.; Boyarkin, O. V. Approaching the Full Set of Energy Levels of Water J. Chem. Phys. 2007, 126, 241101
73. -1 J. Phys. Chem. A 2008, 112, 10539-10545
74. Grechko, M.; Boyarkin, O. V.; Rizzo, T. R.; Maksyutenko, P.; Zobov, N. F.; Shirin, S.; Lodi, L.; Tennyson, J.; Császár, A. G.; Polyansky, O. L. State-Selective Spectroscopy of Water up to Its First Dissociation Limit J. Chem. Phys. 2009, 131, 221105
75. Császár, A. G.; Mátyus, E.; Lodi, L.; Zobov, N. F.; Shirin, S. V.; Polyansky, O. L.; Tennyson, J. Ab Initio Prediction and Partial Characterization of the Vibrational States of Water up to Dissociation J. Quant. Spectrosc. Radiat. Transf. 2010, 111, 1043-1064
76. Boyarkin, O. V.; Koshelev, M.; Aseev, O.; Rizzo, T. R.; Lodi, L.; Tennyson, J.; Polyansky, O. L. Accurate Bond Dissociation Energy of Water Determined by Triple-Resonance Vibrational Spectroscopy and ab Initio Calculations Chem. Phys. Lett. 2013, 10.1016/j.cplett.2013.03.007
77. Tennyson, J.; Kostin, M. A.; Barletta, P.; Harris, G. J.; Polyansky, O. L.; Ramanlal, J.; Zobov, N. F. DVR3D: a Program Suite for the Calculation of Rotation-Vibration Spectra of Triatomic Molecules Comput. Phys. Commun. 2004, 163, 85-116
78. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Shamasundar, K. R.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A. MOLPRO, version 2010.1, a package of ab initio electronic structure programs; see http://www.molpro.net.
79. Dunning, T. H., Jr. Gaussian-Basis Sets for Use in Correlated Molecular Calculations. 1. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
80. 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, 6796-6806
81. Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-Valence Basis Sets for Boron Through Neon J. Chem. Phys. 1995, 103, 4572-4585
82. Barletta, P.; Shirin, S. V.; Zobov, N. F.; Polyansky, O. L.; Tennyson, J.; Valeev, E. F.; Császár, A. G. CVRQD ab Initio Ground-State Adiabatic Potential Energy Surfaces for the Water Molecule J. Chem. Phys. 2006, 125, 204307
83. Lodi, L.; Tennyson, J.; Polyansky, O. L. A Global, High Accuracy ab Initio Dipole Moment Surface for the Electronic Ground State of the Water Molecule J. Chem. Phys. 2011, 135, 034113
84. 2 Molecules J. Chem. Phys. 1983, 78, 6173
85. Wolniewicz, L. Nonadiabatic Energies of the Ground-State of the Hydrogen Molecule J. Chem. Phys. 1995, 103, 1792
86. Pachucki, K.; Komasa, J. Nonadiabatic Corrections to the Wave Function and Energy J. Chem. Phys. 2008, 129, 034102
87. 2 J. Mol. Spectrosc. 1997, 184, 35-50
88. -1 Region J. Mol. Spectrosc. 1999, 193, 118-136
89. Zobov, N. F.; Shirin, S. V.; Polyansky, O. L.; Tennyson, J.; Coheur, P.-F.; Bernath, P. F.; Carleer, M.; Colin, R. Monodromy in the Water Molecules Chem. Phys. Lett. 2005, 414, 193-197
90. 2O and Other Systems: New Insight into the Level Structures of Quasi-Linear Molecules Mol. Phys. 1999, 96, 371-379
91. Kain, J. S.; Polyansky, O. L.; Tennyson, J. The Ground State Potential Energy Surface of Water: Barrier to Linearity and Its Effect on the Vibration-Rotation Levels Chem. Phys. Lett. 2000, 317, 365-371
92. -1 with an Accuracy Close to Experimental J. Quant. Spectrosc. Radiat. Transf. 2008, 109, 549-558
93. 2O J. Mol. Spectrosc. 1986, 120, 311-316
94. 2O J. Mol. Spectrosc. 1984, 103, 41-55
95. 2O J. Mol. Spectrosc. 1997, 185, 234-243
96. Shiozaki, T.; Knizia, G.; Werner, H.-J. Explicitly Correlated Multireference Configuration Interaction: MRCI-F12 J. Chem. Phys. 2011, 134, 034113
97. Patkowski, K. On the Accuracy of Explicitly Correlated Coupled-Cluster Interaction Energies: Have Orbital Results Been Beaten Yet? J. Chem. Phys. 2012, 137, 034103
98. Lynas-Gray, A. E.; Miller, S.; Tennyson, J. Infrared Transition Intensities for Water: a Comparison of ab Initio and Fitted Dipole Moment Surfaces J. Mol. Spectrosc. 1995, 169, 458-467
99. Polyansky, O. L.; Zobov, N. F.; Mizus, I. I.; Lodi, L.; Yurchenko, S. N.; Tennyson, J.; Császár, A. G.; Boyarkin, O. V. Global Spectroscopy of the Water Monomer Philos. Trans. R. Soc. London A 2012, 370, 2728-2748
100. 2O J. Chem. Phys. 2012, 136, 244308
101. 17O Based on Empirically-Adjusted Line Positions and ab Initio Intensities J. Quant. Spectrosc. Radiat. Transf. 2012, 113, 850-858