Water dimer vibration-rotation tunnelling levels from vibrationally averaged monomer wavefunctions

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 111, Issue 9, 2010, Pages 1262-1276

  Kelly, Ross E A ^a   Tennyson, Jonathan ^a   Groenenboom, Gerrit C ^b   van der Avoird, Ad ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

Atmospheric physics; Transition wavenumbers; Water continuum; Water dimer

Indexed keywords

ATMOSPHERIC PHYSICS; EXPERIMENTAL VALUES; FIXED-NUCLEI APPROXIMATION; OVERTONE EXCITATION; TRANSITION WAVENUMBERS; VISIBLE WAVELENGTHS; WATER DIMERS; WAVE NUMBERS;

GEOPHYSICS; INFRARED SPECTROSCOPY; MONOMERS; QUANTUM CHEMISTRY; ROTATION; TUNNELING (EXCAVATION); WIND TUNNELS;

WATER ABSORPTION;

ABSORPTION; ATMOSPHERIC DYNAMICS; MOLECULAR ANALYSIS; SPECTRAL ANALYSIS; VIBRATION; WATER;

EID: 77950945158     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2010.01.033     Document Type: Article

References (76)

1. Bukowski R., Szalewicz K., Groenenboom G.C., van der Avoird A. Predictions of the properties of water from first principles. Science 2007, 315:1249-1252.
2. Matsumoto M., Saito S., Ohmine I. Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing. Nature 2002, 416:409-413.
3. Head-Gordon T., Hura G. Water structure from scattering experiments and simulation. Chem Rev 2002, 102:2651-2670.
4. Ludwig R. Water: from clusters to the bulk. Angew Chem Int Ed 2001, 40:1808-1827.
5. Stilling F.H., Rahman A. Improved simulation of liquid water by molecular-dynamics. J Chem Phys 1974, 60:1545-1557.
6. Liu K., Cruzan J.D., Saykally R.J. Water clusters. Science 1996, 271:929-933.
7. Ugalde J.M., Alkorta I., Elguero J. Water clusters: towards an understanding based on first principles of their static and dynamic properties. Angew Chem Int Ed 2000, 39:717-721.
8. Barber R.J., Tennyson J., Harris G.J., Tolchenov R.N. A high-accuracy computed water line list. Mon Not R Astron Soc 2006, 368:1087-1094.
9. Tinetti G., Vidal-Madjar A., Liang J.P., Beaulieu M.C., Yung Y., Carey S., et al. Water vapour in the atmosphere of a transiting extrasolar planet. Nature 2007, 448:169-171.
10. Ptashnik I.V. Evidence for the contribution of water dimers to the near-ir water vapour self-continuum. J Quant Spectrosc Radiat Transfer 2008, 109:831-852.
11. -1: evidence for water dimer absorption in near atmospheric conditions. Geophys Res Lett 2007, 34:L12808.
12. -1. Q J R Meteorol Soc 2004, 130:2391-2408.
13. Kassi S., Macko P., Naumenkob O., Campargue A. The absorption spectrum of water near 750nm by cw-CRDS: contribution to the search of water dimer absorption. Phys Chem Chem Phys 2005, 7:2460-2467.
14. Ma Q., Tipping R.H., Leforestier C. Temperature dependencies of mechanisms responsible for the water continuum absorption. I. Far wings of allowed wings. J Chem Phys 2008, 128:124313.
15. Kjaergaard H.G., Low G.R., Robinson T.W., Howard D.L. Calculated OH-stretching vibrational transitions in the water-nitrogen and water-oxygen complexes. J Phys Chem A 2002, 106:8955-8962.
16. 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, 107:10680-10686.
17. Daniel J.S., Soloman S., Kjaergaard H.G., Schofield D.P. Atmospheric water vapor complexes and the continuum. Geophys Res Lett 2004, 31:L06118.
18. Wang Y., Carter S., Braams B.J., Bowman J.M. Multimode quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces. J Chem Phys 2008, 128:071101.
19. 2O. J Chem Phys 1994, 100:6228-6239.
20. Low G.R., Kjaergaard H.G. Calculation of OH-stretching band intensities of the water dimer and trimer. J Chem Phys 1999, 110:9104-9115.
21. Schofield D.P., Kjaergaard H.G. Calculated OH-stretching and HOH bending vibrational transitions in the water dimer. Phys Chem Chem Phys 2003, 5:3100-3105.
22. Garden A.L., Halonen L., Kjaergaard H.G. Calculated band profiles of the OH-stretching transitions in water dimer. J Phys Chem A 2008, 112:7439-7447.
23. Kjaergaard H.G., Garden A.L., Chaban G.M., Gerber R.B., Matthews D.A., Stanton J.F. Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches. J Phys Chem A 2008, 112:4324-4335.
24. Hänninen V., Salmi T., Halonen L. Acceptor tunneling motion and O-H stretching vibration overtones of the water dimer. J Phys Chem A 2009, 113:7133-7137.
25. Brocks G., van der Avoird A., Sutcliffe B.T., Tennyson J. Quantum dynamics of non-rigid systems comprising two polyatomic fragments. Mol Phys 1983, 50:1025-1043.
26. Leforestier C., Braly L.B., Liu K., Elrod M.J., Saykally R.J. Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with a split Wigner pseudo spectral approach. J Chem Phys 1997, 106:8527-8544.
27. Scribano Y., Leforestier C. Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum. J Chem Phys 2007, 126:234301.
28. 2. J Chem Phys 2008, 128:034312.
29. Leforestier C., Gatti F., Fellers R.S., Saykally R.J. Determination of a flexible (12D) water dimer potential via direct inversion of spectroscopic data. J Chem Phys 2002, 117:8710-8722.
30. Keutsch F.N., Goldman N., Harker H.A., Leforestier C., Saykally R.J. Complete characterization of the water dimer vibrational ground state and testing the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) surfaces. Mol Phys 2003, 101:3477-3492.
31. Keutsch F.N., Braly L.B., Brown M.G., Harker H.A., Petersen P.B., Leforestier C., et al. Water dimer hydrogen bond stretch, donor torsion overtone, and "in-plane bend" vibrations. J Chem Phys 2003, 119:8927-8937.
32. Groenenboom G.C., Wormer P.E.S., van der Avoird A., Mas E.M., Bukowski R., Szalewicz K. Water pair potential of near spectroscopic accuracy. II. Vibration-rotation-tunneling levels of the water dimer. J Chem Phys 2000, 113:6702-6715.
33. Smit M.J., Groenenboom G.C., Wormer P.E.S., van der Avoird A., Bukowski R., Szalewicz K. Vibrations, tunneling, and transition dipole moments in the water dimer. J Phys Chem A 2001, 105:6212-6225.
34. Smit M.J., Groenenboom G.C., Wormer P.E.S., van der Avoird A., Bukowski R., Szalewicz K. Vibrations, tunneling, and transition dipole moments in the water dimer. J Phys Chem A 2005, 105:6212-6225.
35. Bukowski R., Szalewicz K., Groenenboom G.C., van der Avoird A. Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface. J Chem Phys 2008, 128:094313.
36. Bukowski R., Szalewicz K., Groenenboom G.C., van der Avoird A. Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water. J Chem Phys 2008, 128:094314.
37. Cencek W., Szalewicz K., Leforestier C., van Harrevelt R., van der Avoird A. An accurate analytic representation of the water pair potential. Phys Chem Chem Phys 2008, 10:4716-4731.
38. Leforestier C., van Harrevelt R., van der Avoird A. Vibration-rotation-tunneling levels of the water dimer from an ab initio potential energy surface with flexible monomers. J Phys Chem A 2009, 113:12285-12294.
39. 2. Chem Phys Lett 1990, 173:115-121.
40. Zwart E., ter Meulen J.J., Meerts W.L., Coudert L.H. The submillimeter rotation tunneling spectrum of the water dimer. Mol Phys 1991, 147:27-39.
41. 2-spectroscopy, structure and dynamics. Int Rev Phys Chem 1991, 10:189-206.
42. 2. Mol Phys 1993, 78:1179-1189.
43. 2 hydrogen-bond-acceptor antisymmetric stretch by IR cavity ringdown laser absorption spectroscopy. J Phys Chem A 1998, 102:3279-3283.
44. 2. J Chem Phys 2000, 112:10293-10313.
45. 2. J Chem Phys 2000, 112:10314-10326.
46. Burnham C.J., Xantheas S.S. Development of transferable interaction models for water. I. Prominant features of the water dimer potential energy surface. J Chem Phys 2002, 116:1479-1492.
47. Xantheas S.S., Burnham C.J., Harrison R.J. Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles. J Chem Phys 2002, 116:1493-1499.
48. Burnham C.J., Xantheas S.S. Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTMR-2) from first principles. J Chem Phys 2002, 116:1500-1510.
49. Burnham C.J., Xantheas S.S. Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface. J Chem Phys 2002, 116:5115-5124.
50. Fanourgakis G.S., Xantheas S.S. Development of transferable interaction potentials for water. v. Extension of the flexible, polarizable, thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water. J Chem Phys 2008, 128:074506.
51. 2. J Phys Chem A 2006, 110:445-451.
52. Shank A., Wang Y., Kaledin A., Braams B.J., Bowman J.M. Accurate ab initio and "hybrid" potential energy surfaces, intermolecular vibrational energies, and classical ir spectrum of the water dimer. J Chem Phys 2009, 130:144314.
53. 2. J Chem Phys 1995, 103:10502-10512.
54. Kjaergaard H.G., Rong Z.M., McAlees A.J., Howard D.L., Henry B.R. Internal methyl rotation in the CH stretching overtone spectra of toluene-alpha-d(2), -alpha-d(1), and -d(0). J Phys Chem A 2000, 104:6398-6405.
55. Partridge H., Schwenke D.W. The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data. J Chem Phys 1997, 106:4618-4639.
56. 18O. J Chem Phys 2008, 128:224306.
57. -1. J Chem Phys 2003, 118:2124-2129.
58. Tennyson J., Kostin M.A., Barletta P., Harris G.J., Polyansky O.L., Ramanlal J., et al. DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules. Comput Phys Commun 2004, 163:85-116.
59. Fulton N. Physics theory. PhD thesis, University of London; 1994.
60. Calleja M., Bruin R., Tucker M.T., Dove M.G., Tyer R., Blanshard L., et al. Collaborative grid infrastructure for molecular simulations: the minerals minigrid as a prototype integrated compute and data grid. Mol Sim 2005, 31:303-313.
61. Thain D., Tannenbaum T., Livny M. Distributed computing in practice: the condor experience. Concurr Comput Pract Exp 2005, 17:323-356.
62. 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.
63. Tschumper G.S., Leininger M.L., Hoffman B.C., Valeev E.F., Schaefer H.F., Quack M. Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses. J Chem Phys 2002, 116:690-701.
64. 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.
65. + in full dimensionality. J Phys Chem A 2004, 108:4991-4994.
66. + using an ab initio potential energy surface. J Chem Phys 2005, 122:061101.
67. Anderson J.A. A random-walk simulation of the Schrodinger equation. J Chem Phys 1975, 63:1499-1503.
68. 4 σg+1, Be S1. J Chem Phys 1976, 65:4121-4127.
69. Suhm M.A., Watts R.O. Quantum Monte Carlo studies of vibrational states in molecules and clusters. Phys Rep 1991, 204:293-329.
70. Kosztin I., Faber B., Schulten K. Introduction to the diffusion Monte Carlo method. Am J Phys 1996, 64:633-644.
71. Mas E.M., Szalewicz K. Effects of monomer geometry and basis set saturation on computed depth of water dimer potential. J Chem Phys 1996, 104:7606-7614.
72. Jeziorska M., Jankowski P., Szalewicz K., Jeziorski B. On the optimal choice of monomer geometry in calculations of intermolecular interaction energies: rovibrational spectrum of ArHF from two- and three-dimensional potentials. J Chem Phys 2000, 113:2957-2968.
73. Csaszar A.G., Czako G., Furtenbacher T., Tennyson J., Szalay V., Shirin S.V., et al. On equilibrium structures of the water molecule. J Chem Phys 2005, 122:214305.
74. Zobov N.F., Shirin S.V., Polyansky O.L., Tennyson J., Coheur P.-F., Bernath P.F., et al. Monodromy in the water molecule. Chem Phys Lett 2005, 414:193-197.
75. Ceponkus J., Uvdal P., Nelander B. Far-infrared band strengths in the water dimer: experiments and calculations. J Phys Chem A 2008, 112:3921-3926.
76. Ceponkus J., Uvdal P., Nelander B. Intermolecular vibrations of different isotopologs of the water dimer: experiments and density functional theory calculations. J Chem Phys 2008, 129:194306.