Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects.
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Mark A. Johnson | Tim K. Esser | M. Fagiani | S. Gewinner | W. Schöllkopf | K. Asmis | Harald Knorke | R. Spezia | M. Gaigeot | C. Wolke | N. Heine
[1] Aritra Mandal,et al. Ultrafast 2D IR spectroscopy of the excess proton in liquid water , 2015, Science.
[2] S. D. Ivanov,et al. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated. , 2015, The Journal of chemical physics.
[3] Mark A. Johnson,et al. Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H(+)(H2O)(n=2-28) Clusters. , 2015, The journal of physical chemistry. A.
[4] M. Fagiani,et al. Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer. , 2015, The journal of physical chemistry letters.
[5] Alan M. M. Todd,et al. The new IR and THz FEL facility at the Fritz Haber Institute in Berlin , 2015, Europe Optics + Optoelectronics.
[6] K. Asmis,et al. Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry , 2015 .
[7] W. Kulig,et al. Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen-Zundel cation. , 2014, Physical chemistry chemical physics : PCCP.
[8] Mark A. Johnson,et al. Cryogenic ion chemistry and spectroscopy. , 2014, Accounts of chemical research.
[9] W. Kulig,et al. Both Zundel and Eigen isomers contribute to the IR spectrum of the gas-phase H9O4+ cluster. , 2014, The journal of physical chemistry. B.
[10] S. D. Ivanov,et al. Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues. , 2013, Physical chemistry chemical physics : PCCP.
[11] V. Blum,et al. Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer. , 2013, Journal of the American Chemical Society.
[12] A. Fujii,et al. Tuning of the internal energy and isomer distribution in small protonated water clusters H(+)(H2O)(4-8): an application of the inert gas messenger technique. , 2012, The journal of physical chemistry. A.
[13] V. Barone,et al. A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies. , 2012, The Journal of chemical physics.
[14] A. Chandra,et al. A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature , 2011 .
[15] B. Braams,et al. Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes , 2010 .
[16] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[17] K. Jordan,et al. Infrared spectroscopy of small protonated water clusters, H(+)(H2O)n (n = 2-5): isomers, argon tagging, and deuteration. , 2010, The journal of physical chemistry. A.
[18] H. Meyer,et al. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum. , 2009, The Journal of chemical physics.
[19] D. Neumark,et al. Infrared spectroscopy of the microhydrated nitrate ions NO(3)(-)(H2O)(1-6). , 2009, The journal of physical chemistry. A.
[20] A. McCoy,et al. IR spectroscopy and theory of Cu+(H2O)Ar2 and Cu+(D2O)Ar2 in the O-H (O-D) stretching region: fundamentals and combination bands. , 2009, The journal of physical chemistry. A.
[21] K. Asmis,et al. Messenger-tagging electrosprayed ions: vibrational spectroscopy of suberate dianions. , 2009, The journal of physical chemistry. A.
[22] K. Asmis,et al. 10 K Ring Electrode Trap—Tandem Mass Spectrometer for Infrared Spectroscopy of Mass Selected Ions , 2009 .
[23] Mark A. Johnson,et al. Isolating the spectra of cluster ion isomers using Ar-"tag" -mediated IR-IR double resonance within the vibrational manifolds: Application to NO2- *H2O. , 2008, The Journal of chemical physics.
[24] H. Meyer,et al. Dynamics and infrared spectroscopy of the protonated water dimer. , 2007, Angewandte Chemie.
[25] Evgeniy M. Myshakin,et al. Spectral Signatures of Hydrated Proton Vibrations in Water Clusters , 2005, Science.
[26] Jer-Lai Kuo,et al. Structure of protonated water clusters: low-energy structures and finite temperature behavior. , 2005, The Journal of chemical physics.
[27] K. Asmis,et al. Formation and photodepletion of cluster ion–messenger atom complexes in a cold ion trap: Infrared spectroscopy of VO+, VO+2, and VO+3 , 2003 .
[28] Sean C. Smith. Unimolecular Reaction Dynamics , 2002 .
[29] K. Jordan,et al. Theoretical Investigation of the H3O+(H2O)4 Cluster , 2001 .
[30] David J. Wales,et al. Global minima of protonated water clusters , 2000 .
[31] Huan-Cheng Chang,et al. Infrared Spectra of H+(H2O)5-8 Clusters: Evidence for Symmetric Proton Hydration , 2000 .
[32] Leo Radom,et al. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors , 1996 .
[33] M. Parrinello,et al. AB INITIO PATH INTEGRAL MOLECULAR DYNAMICS : BASIC IDEAS , 1996 .
[34] G. Corongiu,et al. Theoretical Studies of H+(H2O)5 , 1995 .
[35] W. R. Bosenberg,et al. Broadly tunable, single-frequency optical parametric frequency-conversion system , 1993 .
[36] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[37] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[38] H. Bernhard Schlegel,et al. Reaction Path Following in Mass-Weighted Internal Coordinates , 1990 .
[39] H. Bernhard Schlegel,et al. An improved algorithm for reaction path following , 1989 .
[40] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[41] W. Forst. Test of Laplace transform inversion of unimolecular rate constant , 1982 .
[42] A. D. McLean,et al. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .
[43] Terry Beyer,et al. Algorithm 448: number of multiply-restricted partitions , 1973, CACM.
[44] Lawrence F. Shampine,et al. The MATLAB ODE Suite , 1997, SIAM J. Sci. Comput..
[45] W. Hase,et al. Unimolecular reaction dynamics : theory and experiments , 1996 .
[46] J. Pople,et al. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .