An adiabatic model for calculating overtone spectra of dimers such as (H2O)2

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 370, Issue 1968, 2012, Pages 2656-2674

  Tennyson, J ^a   Barber, M J ^a   Kelly, R E A ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Dipole moment surface; Franck Condon; Potential energy surface; Water continuum; Water dimer

Indexed keywords

CHROMOPHORES; MONOMERS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SEPARATION; WAVE FUNCTIONS;

ADIABATIC MODELS; ADIABATIC SEPARATION; AVERAGING TECHNIQUE; COMPUTATIONAL COSTS; COMPUTATIONAL ISSUES; DIPOLE MOMENT SURFACES; EXPECTATION VALUES; FRANCK-CONDON; INTERACTION POTENTIALS; NEAR INFRARED; OVERTONE SPECTRA; STATE-DEPENDENT; THEORETICAL MODELS; VIBRATIONAL BANDS; VIBRATIONAL MODES; VIBRATIONAL MOTIONS; VIBRATIONAL WAVE FUNCTIONS; VISIBLE-WAVELENGTH SPECTRA; WATER DIMERS;

DIMERS;

EID: 84860603795     PISSN: 1364503X     EISSN: None     Source Type: Journal    
DOI: 10.1098/rsta.2011.0243     Document Type: Article

References (56)

1. Gardiner, T. D., Coleman, M., Browning, H., Tallis, L., Ptashnik, I. V. & Shine, K. P. 2012 Absolute high spectral resolution measurements of surface solar radiation for detection of water vapour continuum absorption. Phil. Trans. R. Soc. A 370, 2590-2610. (doi:10.1098/rsta. 2011.0221
2. Newman, S. M., Green, P. D., Ptashnik, I. V., Gardiner, T. D., Coleman, M. D., Mc Pheat, R. A. & Smith, K. M. 2012 Airborne and satellite remote sensing of the mid-infrared water vapour continuum. Phil. Trans. R. Soc. A 370, 2611-2636. (doi:10.1098/rsta.2011.0223)
3. Peet, A., Clary, D. C. & Hutson, J. M. 1986 Coupled channel calculations on the vibrationalpredissociationoftheethylenedimer. Chem. Phys. Lett. 125,477-480. (doi:10.1016/0009-2614(86)87083-X
4. Anderson, J. A. 1975 A random-walk simulation of the Schrödinger equation. J. Chem. Phys. 63, 1499-1503. (doi:10.1063/1.431514)
5. Anderson, J. A. 1976 Quantum chemistry by random walk. J. Chem. Phys. 65, 4121-4127. (doi:10.1063/1.432868)
6. 5 in full dimensionality. J. Phys. Chem. A 108, 4991-4994. (doi:10.1021/jp0487096)
7. Cavagnat, D., Lespade, L. & Lapouge, C. 1995 Internal dynamics contributions to the CH stretching overtone spectra of gaseous monohydrogenated nitromethane NO2CHD2. J. Chem. Phys. 103, 10 502-10 512. (doi:10.1063/1.469900)
8. 0. J. Phys. Chem. A 104, 6398-6405. (doi:10.1021/jp000571d)
9. Leforestier, C., Gatti, F., Fellers, R. S. & Saykally, R. J. 2002 Determination of a flexible (12D) water dimer potential via direct inversion ofspectroscopic data. J. Chem. Phys. 117, 8710-8722. (doi:10.1063/1.1514977) (Pubitemid 35457578)
10. Leforestier, C., van Harrevelt, R. & van der Avoird, A. 2009 Vibration-rotation-tunneling levels of the water dimer from an ab initio potential energy surface with flexible monomers. J. Phys. Chem. A 113, 12 285-12 294. (doi:10.1021/jp9020257)
11. Wang, Y., Carter, S., Braams, B. J. & Bowman, J. M. 2008 Multimode quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces. J. Chem. Phys. 128, 071101. (doi:10.1063/1.2839303 (Pubitemid 351304935)
12. Wang, Y. & Bowman, J. M. 2010 Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters. Chem. Phys. Lett. 491, 1-10. (doi:10.1016/j.cplett.2010.03.025)
13. Carter, S., Sharma, A. R., Bowman, J. M., Rosmus, P. & Tarron, R. 2009 Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE. J. Chem. Phys. 131, 224106. (doi:10.1063/1.3266577
14. 2O. J. Chem. Phys. 100, 6228-6239. (doi:10.1063/1.467086)
15. Low, G. R. & Kjaergaard, H. G. 1999 Calculation of OH-stretching band intensities of the water dimer and trimer. J. Chem. Phys. 110, 9104-9115. (doi:10.1063/1.478832
16. Salmi, T., Hanninen, V., Garden, A. L., Kjaergaard, H. G., Tennyson, J. & Halonen, L. 2008 A calculation of the OH stretching vibrational overtone spectrum of the water dimer. J. Phys. Chem. A 112, 6305-6312. (doi:10.1021/jp800754y
17. Garden, A. L., Halonen, L. & Kjaergaard, H. G. 2008 Calculated band profiles of the OH-stretching transitions in water dimer. J. Phys. Chem. A 112, 7439-7447. (doi:10.1021/jp802001g)
18. Kjaergaard, H. G., Garden, A. L., Chaban, G. M., Gerber, R. B., Matthews, D. A. & Stanton, J. F. 2008 Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches. J. Phys. Chem. A 112, 4324-4335. (doi:10.1021/jp710066f) (Pubitemid 351704628)
19. Kassi, S., Macko, P., Naumenko, O. & Campargue, A. 2005 The absorption spectrum ofwater near 750nm by CW-CRDS: contribution to the search ofwater dimer absorption. Phys. Chem. Chem. Phys. 7, 2460-2467. (doi:10.1039/b502172c) (Pubitemid 40937537)
20. Shillings, A. J. L., Ball, S. M., Barber, M. J., Tennyson, J. & Jones, R. L. 2011 An upper limit for water dimer absorption in the 750nm spectral region and a revised water line list. Atmos. Chem. Phys. 11, 4273-4287. (doi:10.5194/acp-11-4273-2011)
21. Brocks, G., van der Avoird, A., Sutcliffe, B. T. & Tennyson, J. 1983 Quantum dynamics ofnon-rigid systems comprising two polyatomic molecules. Mol. Phys. 50, 1025-1043. (doi:10.1080/00268978300102831
22. Mas, E. M., Szalewicz, K., Bukowski, R. & van der Avoird, A. 1997 Pair potential for water from symmetry-adaptedperturbationtheory J. Chem. Phys. 107, 4207-4218. (doi:10.1063/1.474795
23. Groenenboom, G. C., Wormer, P. E. S., van der Avoird, A., Mas, E. M., Bukowski, R. & Szalewicz, K. 2000 Water pair potential ofnear spectroscopic accuracy. II. Vibration-rotation-tunneling levels of the water dimer. J. Chem. Phys. 113, 6702-6715. (doi:10.1063/1.1311290) (Pubitemid 32027292)
24. Smit, M. J., Groenenboom, G. C., Wormer, P. E. S., van der Avoird, A., Bukowski, R. & Szalewicz, K. 2001 Vibrations, tunneling, and transition dipole moments in the water dimer. J. Phys. Chem. A 105, 6212-6225. (doi:10.1021/jp004609y) (Pubitemid 35377996)
25. Keutsch, F. N., Goldman, N., Harker, H. A., Leforestier, C. & Saykally, R. J. 2003 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. 101, 3477-3492. (doi:10.1080/00268970310001636486)
26. Keutsch, F. N., Braly, L. B., Brown, M. G., Harker, H. A., Petersen, P. B., Leforestier, C. & Saykally, R. J. 2003 Water dimer hydrogen bond stretch, donor torsion overtone, and 'in-plane bend' vibrations. J. Chem. Phys. 119, 8927-8937. (doi:10.1063/1.1614774)
27. Smit, M. J., Groenenboom, G. C., Wormer, P. E. S., van der Avoird, A., Bukowski, R. & Szalewicz, K. 2005 Vibrations, tunneling, and transition dipole moments in the water dimer. J. Phys. Chem. A 105, 6212-6225. (doi:10.1021/jp004609y)
28. Bukowski, R., Szalewicz, K., Groenenboom, G. C. & van der Avoird, A. 2007 Predictions of the properties ofwater from first principles. Science 315, 1249-1252. (doi:10.1126/science.1136371) (Pubitemid 46364257)
29. Scribano, Y. & Leforestier, C. 2007 Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum. J. Chem. Phys. 126, 234301. (doi:10.1063/1.2746038 (Pubitemid 47141476)
30. Bukowski, R., Szalewicz, K., Groenenboom, G. C. & van der Avoird, A. 2008 Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface. J. Chem. Phys. 128, 094313. (doi:10.1063/1.2832746) (Pubitemid 351357796)
31. Bukowski, R., Szalewicz, K., Groenenboom, G. C. & van der Avoird, A. 2008 Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water. J. Chem. Phys. 128, 094314. (doi:10.1063/1.2832858) (Pubitemid 351357797)
32. Cencek, W., Szalewicz, K., Leforestier, C., van Harrevelt, R. & van der Avoird, A. 2008 An accurate analytic representation of the water pair potential. Phys. Chem. Chem. Phys. 10, 4716-4731. (doi:10.1039/b809435g
33. Szalewicz, K., Leforestier, C. & van der Avoird, A. 2009 Towards the complete understanding of water by a first-principles computational approach. Chem. Phys. Lett. 482, 1-14. (doi:10.1016/j.cplett.2009.09.029)
34. 2O)2 and (D2O)2. J. Chem. Phys. 128, 034312. (doi:10.1063/1.2822115)
35. Wormer, P. E. S. & van der Avoird, A. 2000 Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes. Chem. Rev. 100, 4109-4143. (doi:10.1021/cr990046e) (Pubitemid 32067771)
36. Van Der Avoird, A., Podeszwa, R., Szalewicz, K., Leforestier, C., van Harrevelt, R., Bunker, P. R., Schnell, M., von Helden, G. & Meijer, G. 2010 Vibration-rotation-tunneling states of the benzene dimer: an ab initio study. Phys. Chem. Chem. Phys. 12, 8219-8240. (doi:10.1039/c002653k)
37. Kelly, R. E. A., Tennyson, J., Groenenboom, G. C. & van der Avoird, A. 2010 Water dimer vibration-rotation-tunnelling levels from vibrationally averaged monomer wavefunctions. J. Quant. Spectrosc. Radiat. Transfer 111, 1262-1276. (doi:10.1016/j.jqsrt.2010.01.033)
38. Shank, A., Wang, Y., Kaledin, A., Braams, B. J. & Bowman, J. M. 2009 Accurate ab initio and 'hybrid' potential energy surfaces, intermolecular vibrational energies, and classical IR spectrumofthewaterdimer. J. Chem. Phys. 130, 144314. (doi:10.1063/1.3112403)
39. Thain, D., Tannenbaum, T. & Livny, M. 2005 Distributed computing in practice: the Condor experience. Concurr. Comput. Pract. Exp. 17, 323-356. (doi:10.1002/cpe.938) (Pubitemid 40285781)
40. Calleja, M. et al. 2005 Collaborative grid infrastructure for molecular simulations: the e Minerals minigrid as a prototype integrated compute and data grid. Mol. Sim. 31, 303-313. (doi:10.1080/08927020500067195 (Pubitemid 40844343)
41. Huang, Z. S. & Miller, R. E. 1989 High resolution near infrared spectroscopy of water dimer. J. Chem. Phys. 91, 6613-6631. (doi:10.1063/1. 457380)
42. Wang, Y., Shepler, B. C., Braams, B. J. & Bowman, J. M. 2009 Full-dimensional, ab initio potential energy and dipole moment surfaces for water. J. Chem. Phys. 131, 054511. (doi:10.1063/1.3196178)
43. 2O. J. Chem. Phys. 128, 224306. (doi:10.1063/1.2927903)
44. Tennyson, J., Kostin, M. A., Barletta, P., Harris, G. J., Polyansky, O. L., Ramanlal, J. & Zobov, N. F. 2004 DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules. Comput. Phys. Commun. 163, 85-116. (doi:10.1016/j.cpc.2003.10.003)
45. 2 O up to 25000cm. J. Chem. Phys. 118, 2124-2129. (doi:10.1063/1.1532001)
46. Barletta, P., Shirin, S. V., Zobov, N. F., Polyansky, O. L., Tennyson, J., Valeev, E. F. & Csaszar, A. G. 2006 CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule. J. Chem. Phys. 125, 204307. (doi:10.1063/1.2378766) (Pubitemid 44847671)
47. Le Sueur, C. R., Miller, S., Tennyson, J. & Sutcliffe, B. T. 1992 On the use of variational wavefunctions in calculating vibrational band intensities. Mol. Phys. 76, 1147-1156. (doi:10.1080/00268979200101941)
48. Henderson, J. R., Le Sueur, C. R. & Tennyson, J. 1993 DVR3D: programs for fully pointwise calculation of vibrational spectra. Comput. Phys. Commun. 75, 379-395. (doi:10.1016/0010-4655(93)90050-M)
49. Lodi, L. et al. 2008 A high accuracy dipole surface for water. J. Chem. Phys. 128, 044304. (doi:10.1063/1.2817606) (Pubitemid 351191602)
50. Lodi, L., Tennyson, J. & Polyansky, O. L. 2011 A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule. J. Chem. Phys. 135, 034113. (doi:10.1063/1.3604934)
51. Buck, U. & Huisken, F. 2000 Infrared spectroscopy ofsize-selected water and methanol clusters. Chem. Rev. 100, 3863-3890. (doi:10.1021/cr990054v) (Pubitemid 32067781)
52. 2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90cm. Chem. Phys. 305, 1-12. (doi:10.1016/j.chemphys.2004.06.028)
53. Paul, J. B., Provencal, R. A., Chapo, C., Roth, K., Casaes, R. & Saykally, R. J. 1999 Infrared cavity ringdown spectroscopy of the water cluster bending vibrations. J. Phys. Chem. A 103, 2972-2974. (doi:10.1021/jp984618v
54. Paynter, D. J., Ptashnik, I. V., Shine, K. P., Smith, K. M., Mc Pheat, R. & Williams, R. G. 2009 Laboratory measurements of the water vapor continuum in the 1200-8000cm region between 293K and 351 K. J. Geophys. Res. 114, D21301. (doi:10.1029/2008JD011355)
55. Kuyanov-Prozument, K., Choi, M. Y. & Vilesov, A. 2010 Spectrum and infrared intensities of OH-stretching bands ofwater dimers. J. Chem. Phys. 132, 014304. (doi:10.1063/1.3276459)
56. -. Chem. Phys. 386, 29-40. (doi:10.1016/j.chemphys.2011.05.014)