Structures and vertical detachment energies of water cluster anions (H2O)n− with n = 6–11

[1]  Jijun Zhao,et al.  Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction , 2019, Front. Chem..

[2]  Jijun Zhao,et al.  Revisit the landscape of protonated water clusters H+(H2O)n with n = 10-17: An ab initio global search. , 2018, The Journal of chemical physics.

[3]  U. Bozkaya,et al.  Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics. , 2018, The Journal of chemical physics.

[4]  Jijun Zhao,et al.  Structures and Spectroscopic Properties of F-(H2O) n with n = 1-10 Clusters from a Global Search Based On Density Functional Theory. , 2018, The journal of physical chemistry. A.

[5]  Jijun Zhao,et al.  Which Density Functional Should Be Used to Describe Protonated Water Clusters? , 2017, The journal of physical chemistry. A.

[6]  Yuxiang Bu,et al.  Efficient floating diffuse functions for accurate characterization of the surface-bound excess electrons in water cluster anions. , 2017, Physical chemistry chemical physics : PCCP.

[7]  Yuxiang Bu,et al.  Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions. , 2016, Physical chemistry chemical physics : PCCP.

[8]  Yan Su,et al.  Comprehensive genetic algorithm for ab initio global optimisation of clusters , 2016 .

[9]  M. Gordon,et al.  Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-). , 2014, The journal of physical chemistry. A.

[10]  D. Neumark,et al.  Relaxation Mechanism of the Hydrated Electron , 2013, Science.

[11]  Ryan M. Young,et al.  Thermal effects on energetics and dynamics in water cluster anions (H2O)n(-). , 2012, The Journal of chemical physics.

[12]  F. Uhlig,et al.  Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics. , 2012, Accounts of chemical research.

[13]  B. Abel,et al.  On the nature and signatures of the solvated electron in water. , 2012, Physical chemistry chemical physics : PCCP.

[14]  J. Herbert,et al.  Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions. , 2011, Journal of the American Chemical Society.

[15]  Kevin E. Riley,et al.  What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1–10) , 2011 .

[16]  John M Herbert,et al.  A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum. , 2010, The Journal of chemical physics.

[17]  F. Uhlig,et al.  Dynamics of electron localization in warm versus cold water clusters. , 2010, Physical review letters.

[18]  Ryan M. Young,et al.  Electronic relaxation dynamics in large anionic water clusters: (H2O)n(-) and (D2O)n(-) (n = 25-200). , 2009, The Journal of chemical physics.

[19]  B. von Issendorff,et al.  Low temperature photoelectron spectra of water cluster anions. , 2009, The Journal of chemical physics.

[20]  K. Jordan,et al.  Model potential approaches for describing the interaction of excess electrons with water clusters: incorporation of long-range correlation effects. , 2008, The journal of physical chemistry. A.

[21]  J. Herbert,et al.  Influence of structure on electron correlation effects and electron-water dispersion interactions in anionic water clusters. , 2008, The journal of physical chemistry. A.

[22]  Mark A. Johnson,et al.  Vibrational spectroscopy of hydrated electron clusters (H2O)(-)(15-50) via infrared multiple photon dissociation. , 2007, The Journal of chemical physics.

[23]  M. Head‐Gordon,et al.  Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. , 2006, Physical chemistry chemical physics : PCCP.

[24]  D. Neumark,et al.  Photoelectron spectroscopy of large (water)n- (n = 50-200) clusters at 4.7 eV. , 2006, The Journal of chemical physics.

[25]  J. V. Coe,et al.  Photoelectron spectra of hydrated electron clusters: Fitting line shapes and grouping isomers. , 2006, The Journal of chemical physics.

[26]  J. Roscioli,et al.  Infrared spectroscopy of water cluster anions, (H2O)n=3-24-)in the HOH bending region: persistence of the double H-bond acceptor (AA) water molecule in the excess electron binding site of the class I isomers. , 2006, The journal of physical chemistry. A.

[27]  Mark A. Johnson,et al.  Vibrational predissociation spectroscopy of the (H2O)(6-21)- clusters in the OH stretching region: evolution of the excess electron-binding signature into the intermediate cluster size regime. , 2005, The Journal of chemical physics.

[28]  J. Roscioli,et al.  Identification of two distinct electron binding motifs in the anionic water clusters: a vibrational spectroscopic study of the (H2O)6- isomers. , 2005, The journal of physical chemistry. A.

[29]  Timothy S Zwier,et al.  Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. , 2005, Chemical reviews.

[30]  M. Head‐Gordon,et al.  Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-. , 2005, The journal of physical chemistry. A.

[31]  D. Neumark,et al.  Observation of Large Water-Cluster Anions with Surface-Bound Excess Electrons , 2005, Science.

[32]  B. Delley From molecules to solids with the DMol3 approach , 2000 .

[33]  Marvin Johnson,et al.  Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network , 1999 .

[34]  Marvin Johnson,et al.  Photoelectron spectroscopy of the `missing' hydrated electron clusters (H2O)−n, n=3, 5, 8 and 9: Isomers and continuity with the dominant clusters n=6, 7 and ⩾11 , 1998 .

[35]  M. Frisch,et al.  Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .

[36]  Jürgen Gauss,et al.  Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients , 1993 .

[37]  H. W. Sarkas,et al.  Photoelectron spectroscopy of hydrated electron cluster anions, (H2O)−n=2–69 , 1990 .

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

[39]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[40]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[41]  R. Bartlett,et al.  A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .

[42]  H. Haberland,et al.  Negatively Charged Water Clusters, or the First Observation of Free Hydrated Electrons , 1981 .

[43]  M. Plesset,et al.  Note on an Approximation Treatment for Many-Electron Systems , 1934 .

[44]  B. Delley An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .