Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches.

We have calculated frequencies and intensities of fundamental and overtone vibrational transitions in water and water dimer with use of different vibrational methods. We have compared results obtained with correlation-corrected vibrational self-consistent-field theory and vibrational second-order perturbation theory both using normal modes and finally with a harmonically coupled anharmonic oscillator local mode model including OH-stretching and HOH-bending local modes. The coupled cluster with singles, doubles, and perturbative triples ab initio method with augmented correlation-consistent triple-zeta Dunning and atomic natural orbital basis sets has been used to obtain the necessary potential energy and dipole moment surfaces. We identify the strengths and weaknesses of these different vibrational approaches and compare our results to the available experimental results.

[1]  J. P. Perchard,et al.  The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90 cm−1 , 2004 .

[2]  The relative intensity contributions of axial and equatorial CH bonds in the local mode overtone spectra of cyclohexane , 1992 .

[3]  Ove Christiansen,et al.  INVITED ARTICLE www.rsc.org/pccp | Physical Chemistry Chemical Physics , 2006 .

[4]  J. S. Francisco,et al.  Radical-water complexes in Earth's atmosphere. , 2000, Accounts of chemical research.

[5]  K. Morokuma,et al.  AB INITIO MOLECULAR ORBITAL STUDY OF THE MECHANISM OF THE GAS PHASE REACTION SO3 + H2O : IMPORTANCE OF THE SECOND WATER MOLECULE , 1994 .

[6]  J. Perchard.  Anharmonicity and hydrogen bonding. III. Analysis of the near infrared spectrum of water trapped in argon matrix , 2001 .

[7]  David M. Dennison,et al.  The Water Vapor Molecule , 1940 .

[8]  K. Pfeilsticker,et al.  Atmospheric Detection of Water Dimers via Near-Infrared Absorption , 2003, Science.

[9]  M. Gordon,et al.  Direct Vibrational Self-Consistent Field Method: Applications to H2O and H2CO , 2000 .

[10]  D. Newnham,et al.  Laboratory measurements of water vapour continuum absorption in spectral region 5000–5600 cm−1: Evidence for water dimers , 2004 .

[11]  H. Kjaergaard,et al.  Calculated OH-stretching and HOH-bending vibrational transitions in the water dimer , 2003 .

[12]  M. Ziemkiewicz,et al.  Overtone spectroscopy of H2O clusters in the V(OH) = 2 manifold: infrared-ultraviolet vibrationally mediated dissociation studies. , 2005, The Journal of chemical physics.

[13]  F. Illas,et al.  Ab initio study of the superoxides of Group 13 metals , 1986 .

[14]  Y. Miller,et al.  Theoretical study of anharmonic vibrational spectra of HNO3, HNO3–H2O, HNO4: Fundamental, overtone and combination excitations , 2005 .

[15]  H. Kjaergaard,et al.  CALCULATION OF DIPOLE MOMENT FUNCTIONS WITH DENSITY FUNCTIONAL THEORY : APPLICATION TO VIBRATIONAL BAND INTENSITIES , 1999 .

[16]  R. Saykally,et al.  Determination of a flexible (12D) water dimer potential via direct inversion of spectroscopic data , 2002 .

[17]  Adrian F. Tuck,et al.  Atmospheric absorption of near infrared and visible solar radiation by the hydrogen bonded water dimer , 2001 .

[18]  G. Chaban,et al.  Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters. , 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[19]  Joel M. Bowman,et al.  The self-consistent-field approach to polyatomic vibrations , 1986 .

[20]  N. Matsunaga,et al.  Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications , 2002 .

[21]  M. Gordon,et al.  Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties. , 2006, The Journal of chemical physics.

[22]  S. K. Gregurick,et al.  Vibrational spectroscopy and the development of new force fields for biological molecules , 2003, Biopolymers.

[23]  H. Kjaergaard,et al.  Intensity of CH‐ and NH‐stretching transitions in the overtone spectra of cyclopropylamine , 1993 .

[24]  G. Chaban,et al.  Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field , 1999 .

[25]  S. Xantheas,et al.  Anharmonic Vibrational Spectroscopy of the F-(H2O)n Complexes, n = 1, 2 , 2003 .

[26]  Z. Huang,et al.  High‐resolution near‐infrared spectroscopy of water dimer , 1989 .

[27]  Krzysztof Szalewicz,et al.  Predictions of the Properties of Water from First Principles , 2007, Science.

[28]  J. Perchard.  Anharmonicity and hydrogen bonding: II – A near infrared study of water trapped in nitrogen matrix , 2001 .

[29]  V. Vaida,et al.  A comparison of experimental and calculated spectra of HNO3 in the near-infrared using Fourier transform infrared spectroscopy and vibrational perturbation theory. , 2006, The Journal of chemical physics.

[30]  K. Lehmann.  Beyond the x-K relations , 1989 .

[31]  I. V. Ptashnik,et al.  Pure water vapor continuum measurements between 3100 and 4400 cm−1: Evidence for water dimer absorption in near atmospheric conditions , 2007 .

[32]  J. Stanton,et al.  Simple(r) algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory , 2006 .

[33]  P. Macko,et al.  The absorption spectrum of water near 750 nm by CW-CRDS: contribution to the search of water dimer absorption. , 2005, Physical chemistry chemical physics : PCCP.

[34]  J. Kongsted,et al.  Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions. , 2007, The journal of physical chemistry. A.

[35]  N. Smith,et al.  With contributions from , 2007 .

[36]  G. Chaban.  Anharmonic Vibrational spectroscopy of nitriles and their complexes with water , 2004 .

[37]  Axel Kulcke,et al.  Infrared spectroscopy of small size‐selected water clusters , 1996 .

[38]  M. Slipchenko,et al.  Infrared intensity in small ammonia and water clusters. , 2006, The Journal of chemical physics.

[39]  John D. Watts,et al.  Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods , 1990 .

[40]  M. Ratner,et al.  Excited vibrational states of polyatomic molecules: the semiclassical self-consistent field approach , 1986 .

[41]  B. Henry.  The local mode model and overtone spectra: a probe of molecular structure and conformation , 1987 .

[42]  Peter R. Taylor,et al.  General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .

[43]  M. Head‐Gordon,et al.  A fifth-order perturbation comparison of electron correlation theories , 1989 .

[44]  F. Huisken,et al.  Infrared spectroscopy of size-selected water and methanol clusters. , 2000, Chemical reviews.

[45]  Heather A. Harker,et al.  Water dimer hydrogen bond stretch, donor torsion overtone, and “in-plane bend” vibrations , 2003 .

[46]  D. Howard,et al.  Complexes of Importance to the Absorption of Solar Radiation , 2003 .

[47]  T. Carrington,et al.  CALCULATION OF VIBRATIONAL FUNDAMENTAL AND OVERTONE BAND INTENSITIES OF H2O , 1994 .

[48]  Vladimir Fal'ko,et al.  The Focusing of Electron Flow and a Veselago Lens in Graphene p-n Junctions , 2007, Science.

[49]  Y. Marcus.  Solvent release upon ion association from entropy data. II , 2007 .

[50]  Mark S. Gordon,et al.  General atomic and molecular electronic structure system , 1993, J. Comput. Chem..

[51]  C. J. Keoshian,et al.  Spectroscopic determination of the water dimer intermolecular potential-energy surface , 2002 .

[52]  J. Gauss,et al.  Analytic CCSD(T) second derivatives , 1997 .