Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site

[1]  R. Malekfar,et al.  VUV photochemistry and nuclear spin conversion of water and water-orthohydrogen complexes in parahydrogen crystals at 4 K. , 2021, Physical chemistry chemical physics : PCCP.

[2]  David T. Anderson,et al.  Nuclear spin conversion of water confined in solid parahydrogen , 2020 .

[3]  Jeremy O. Richardson,et al.  Origins of fast diffusion of water dimers on surfaces , 2020, Nature Communications.

[4]  A. D. Jana,et al.  Water dimer isomers: interaction energies and electronic structure , 2020, Journal of Molecular Modeling.

[5]  S. Kais,et al.  Entanglement classifier in chemical reactions , 2019, Science Advances.

[6]  R. Saykally,et al.  The water dimer II: Theoretical investigations , 2018 .

[7]  F. Neese,et al.  Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study , 2018, Beilstein journal of organic chemistry.

[8]  T. Hama,et al.  The Ortho-to-para Ratio of Water Molecules Desorbed from Ice Made from Para-water Monomers at 11 K , 2018 .

[9]  D. Rösch,et al.  Observation of different reactivities of para and ortho-water towards trapped diazenylium ions , 2018, Nature Communications.

[10]  S. Alom,et al.  Spin-Isomer Conversion of Water at Room Temperature and Quantum-Rotor-Induced Nuclear Polarization in the Water-Endofullerene H_{2}O@C_{60}. , 2018, Physical review letters.

[11]  E. Wang,et al.  Weakly perturbative imaging of interfacial water with submolecular resolution by atomic force microscopy , 2018, Nature Communications.

[12]  Y. Endo,et al.  Detection of Microwave Transitions between Ortho and Para States in a Free Isolated Molecule. , 2017, Physical review letters.

[13]  P. Roy,et al.  Nuclear Spin Symmetry Conservation in 1H216O Investigated by Direct Absorption FTIR Spectroscopy of Water Vapor Cooled Down in Supersonic Expansion. , 2017, The journal of physical chemistry. A.

[14]  M. Fisher,et al.  Quantum indistinguishability in chemical reactions , 2017, Proceedings of the National Academy of Sciences.

[15]  M. Bertin,et al.  Confinement Effects on the Nuclear Spin Isomer Conversion of H2O. , 2016, The journal of physical chemistry. A.

[16]  Ying Jiang,et al.  Perspective: Structure and dynamics of water at surfaces probed by scanning tunneling microscopy and spectroscopy. , 2016, The Journal of chemical physics.

[17]  Ruiqin Q. Zhang,et al.  Molecular orbital analysis of the hydrogen bonded water dimer , 2016, Scientific Reports.

[18]  J. S. Dehesa,et al.  Quantum Entanglement and Chemical Reactivity. , 2015, Journal of chemical theory and computation.

[19]  M. Viant,et al.  Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration. , 2015, The Journal of chemical physics.

[20]  J. S. Dehesa,et al.  Quantum information from selected elementary chemical reactions: Maximum entangled transition state , 2015 .

[21]  M. Levitt,et al.  Electrical detection of ortho–para conversion in fullerene-encapsulated water , 2015, Nature Communications.

[22]  R. Saykally,et al.  The water dimer I: Experimental characterization , 2015 .

[23]  E. Wang,et al.  Direct visualization of concerted proton tunnelling in a water nanocluster , 2015, Nature Physics.

[24]  J. Bowman,et al.  Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters. , 2014, Accounts of chemical research.

[25]  Yuan-Pin Chang,et al.  Separating para and ortho water. , 2014, Angewandte Chemie.

[26]  E. Wang,et al.  An unconventional bilayer ice structure on a NaCl(001) film , 2014, Nature Communications.

[27]  Yongjun Li,et al.  Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonance. , 2014, The Journal of chemical physics.

[28]  Gregory S. Tschumper,et al.  Wavefunction methods for the accurate characterization of water clusters , 2014 .

[29]  Enge Wang,et al.  Real-space imaging of interfacial water with submolecular resolution. , 2014, Nature materials.

[30]  S. Xantheas,et al.  Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory. , 2013, The Journal of chemical physics.

[31]  M. Quack,et al.  Nuclear spin symmetry conservation and relaxation in water ((1)H2(16)O) studied by cavity ring-down (CRD) spectroscopy of supersonic jets. , 2013, The journal of physical chemistry. A.

[32]  Joseph R. Lane.  CCSDTQ Optimized Geometry of Water Dimer. , 2013, Journal of chemical theory and computation.

[33]  D. Cremer,et al.  Local vibrational modes of the water dimer - Comparison of theory and experiment , 2012 .

[34]  J. Carrasco,et al.  A molecular perspective of water at metal interfaces. , 2012, Nature materials.

[35]  J. Tennyson,et al.  An adiabatic model for calculating overtone spectra of dimers such as (H2O)2 , 2012, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[36]  J. S. Dehesa,et al.  Quantum entanglement and the dissociation process of diatomic molecules , 2011 .

[37]  Melissa K. Gish,et al.  Fast nuclear spin conversion in water clusters and ices: a matrix isolation study. , 2011, The journal of physical chemistry. A.

[38]  Andrew K. Mollner,et al.  Communication: determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging. , 2011, The Journal of chemical physics.

[39]  J. Carrasco,et al.  c(2×2) water-hydroxyl layer on Cu(110): a wetting layer stabilized by Bjerrum defects. , 2011, Physical review letters.

[40]  T. Kravchuk,et al.  A Magnetically Focused Molecular Beam of Ortho-Water , 2011, Science.

[41]  H. Sann,et al.  Ultrafast energy transfer between water molecules , 2010 .

[42]  Paul Duval,et al.  Creep and Fracture of Ice: Acknowledgements , 2009 .

[43]  I. Averbukh,et al.  Laser-induced selective alignment of water spin isomers , 2008, 0809.4626.

[44]  A. A. Leskin,et al.  On the possibility of sorting ortho and para water molecules during diffusion in nanopores , 2008 .

[45]  G. Buntkowsky,et al.  Mechanisms of Dipolar Ortho/Para-H2O Conversion in Ice , 2008 .

[46]  I. Hamada,et al.  Direct observation of hydrogen-bond exchange within a single water dimer. , 2008, Physical review letters.

[47]  G. Kroes,et al.  The photodissociation of the water dimer in the A band: a twelve-dimensional quasiclassical study. , 2008, The Journal of chemical physics.

[48]  C. Pardanaud,et al.  Observation of nuclear spin species conversion inside the 1593 cm−1 structure of H2O trapped in argon matrices: Nitrogen impurities and the H2O:N2 complex , 2008 .

[49]  R. Needs,et al.  Dissociation energy of the water dimer from quantum Monte Carlo calculations. , 2007, The Journal of chemical physics.

[50]  Yohann Scribano,et al.  Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum. , 2007, The Journal of chemical physics.

[51]  A. Michaelides,et al.  Ice nanoclusters at hydrophobic metal surfaces. , 2007, Nature materials.

[52]  V. K. Konyukhov.  Rotational parity and separation of water molecules into spin isomers , 2007 .

[53]  Gregory S. Tschumper,et al.  Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for hydrogen bonding. , 2006, The journal of physical chemistry. A.

[54]  G. Buntkowsky,et al.  Novel insights into the mechanism of the ortho/para spin conversion of hydrogen pairs: implications for catalysis and interstellar water. , 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

[55]  P. Chapovsky,et al.  On the possibility of enrichment of H2O nuclear spin isomers by adsorption , 2006 .

[56]  F. Matsushima,et al.  Separation and Conversion Dynamics of Four Nuclear Spin Isomers of Ethylene , 2005, Science.

[57]  G. Kroes,et al.  Photodissociation of the water dimer: three-dimensional quantum dynamics studies on diabatic potential-energy surfaces. , 2005, The Journal of chemical physics.

[58]  Kenneth G. Libbrecht,et al.  The physics of snow crystals , 2005 .

[59]  Benjamin J. Murray,et al.  The formation of cubic ice under conditions relevant to Earth's atmosphere , 2005, Nature.

[60]  H. Ågren,et al.  The principles of infrared-x-ray pump-probe spectroscopy. Applications on proton transfer in core-ionized water dimers. , 2005, The Journal of chemical physics.

[61]  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 .

[62]  M. Fajardo,et al.  Matrix isolation spectroscopy of H2O, D2O, and HDO in solid parahydrogen , 2004 .

[63]  Yi Ming,et al.  Free energy perturbation study of water dimer dissociation kinetics. , 2004, The Journal of chemical physics.

[64]  H. Schlegel,et al.  Accurate reaction paths using a Hessian based predictor-corrector integrator. , 2004, The Journal of chemical physics.

[65]  J. Tennyson,et al.  Can ortho-para transitions for water be observed? , 2004, The Journal of chemical physics.

[66]  R. Saykally,et al.  Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface , 2004 .

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

[68]  A. Volkov,et al.  Separation of Water into Its Ortho and Para Isomers , 2002, Science.

[69]  P. Chapovsky,et al.  Nuclear spin conversion in polyatomic molecules. , 2002, Annual review of physical chemistry.

[70]  S. Xantheas,et al.  Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface , 2002 .

[71]  Matthew L. Leininger,et al.  Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses , 2002 .

[72]  Ralf Ludwig,et al.  Water: From Clusters to the Bulk. , 2001, Angewandte Chemie.

[73]  Kai Liu,et al.  Terahertz laser spectroscopy of the water dimer intermolecular vibrations. II. (H2O)2 , 2000 .

[74]  R. Saykally,et al.  Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with split Wigner pseudospectral approach. II. Improvements and tests of additional potentials , 1999 .

[75]  D. C. Clary,et al.  The Water Dipole Moment in Water Clusters , 1997, Science.

[76]  D. Clary,et al.  Characterization of a cage form of the water hexamer , 1996, Nature.

[77]  R. Saykally,et al.  Quantifying Hydrogen Bond Cooperativity in Water: VRT Spectroscopy of the Water Tetramer , 1996, Science.

[78]  Sotiris S. Xantheas,et al.  Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra , 1993 .

[79]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[80]  Curtis L. Janssen,et al.  An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations , 1988 .

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

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

[83]  T. R. Dyke,et al.  Partially deuterated water dimers: Microwave spectra and structure , 1980 .

[84]  T. R. Dyke,et al.  Group theoretical classification of the tunneling–rotational energy levels of water dimer , 1977 .

[85]  K. Pitzer,et al.  Infrared Matrix‐Isolation Studies of Nuclear‐Spin‐Species Conversion , 1968 .

[86]  R. L. Redington,et al.  Molecular Rotation and Ortho—Para Nuclear Spin Conversion of Water Suspended in Solid Ar, Kr, and Xe , 1963 .

[87]  A. Rinfret,et al.  Low-Temperature Forms of Ice as Studied by X-Ray Diffraction , 1960, Nature.

[88]  N. Bjerrum.  Structure and Properties of Ice. , 1952, Science.

[89]  J. D. Bernal,et al.  A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .

[90]  T. Kravchuk,et al.  Preparation, isolation, storage, and spectroscopic characterization of water vapor enriched in the ortho-H2O nuclear spin isomer , 2012 .

[91]  Wim Klopper,et al.  Computational determination of equilibrium geometry and dissociation energy of the water dimer , 2000 .

[92]  S. Scheiner,et al.  Ab initio studies of hydrogen bonds: the water dimer paradigm. , 1994, Annual review of physical chemistry.

[93]  A. Barnes.  Matrix isolation spectroscopy , 1981 .

[94]  G. Ayers,et al.  Nuclear Spin Conversion of H2O and D2O in Argon Matrices , 1978 .

[95]  F. Jona,et al.  Physics of Ice , 1972 .