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Volumn 4, Issue 19, 2013, Pages 3251-3256

Direct measurement of competing quantum effects on the kinetic energy of heavy water upon melting

Author keywords

ab initio path integral molecular dynamics; deep inelastic neutron scattering; particle momentum distribution

Indexed keywords

DEEP INELASTIC NEUTRON SCATTERING; LIGHT AND HEAVY WATER; MOMENTUM DISTRIBUTIONS; NATIONAL OCEAN SERVICES; NUCLEAR QUANTUM EFFECTS; PARTICLE MOMENTUM; PATH-INTEGRAL MOLECULAR DYNAMICS; QUANTUM MECHANICAL EFFECTS;

EID: 84885136972     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz401538r     Document Type: Article
Times cited : (75)

References (44)
  • 1
    • 67650770626 scopus 로고    scopus 로고
    • Competing Quantum Effects in the Dynamics of a Flexible Water Model
    • Habershon, S.; Markland, T. E.; Manolopoulos, D. E. Competing Quantum Effects in the Dynamics of a Flexible Water Model J. Chem. Phys. 2009, 131, 24501
    • (2009) J. Chem. Phys. , vol.131 , pp. 24501
    • Habershon, S.1    Markland, T.E.2    Manolopoulos, D.E.3
  • 3
    • 84861453647 scopus 로고    scopus 로고
    • Unraveling Quantum Mechanical Effects in Water Using Isotopic Fractionation
    • Markland, T. E.; Berne, B. J. Unraveling Quantum Mechanical Effects in Water Using Isotopic Fractionation Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 7988-7991
    • (2012) Proc. Natl. Acad. Sci. U.S.A. , vol.109 , pp. 7988-7991
    • Markland, T.E.1    Berne, B.J.2
  • 5
    • 84860271347 scopus 로고    scopus 로고
    • A Diabatic State Model for Donor-Hydrogen Vibrational Frequency Shifts in Hydrogen Bonded Complexes
    • McKenzie, R. H. A Diabatic State Model for Donor-Hydrogen Vibrational Frequency Shifts in Hydrogen Bonded Complexes Chem. Phys. Lett. 2012, 535, 196-200
    • (2012) Chem. Phys. Lett. , vol.535 , pp. 196-200
    • McKenzie, R.H.1
  • 6
    • 80052357863 scopus 로고    scopus 로고
    • Kinetic Energy of Protons in Ice Ih and Water: A Path Integral Study
    • Ramírez, R.; Herrero, C. Kinetic Energy of Protons in Ice Ih and Water: A Path Integral Study Phys. Rev. B 2011, 84, 064130
    • (2011) Phys. Rev. B , vol.84 , pp. 064130
    • Ramírez, R.1    Herrero, C.2
  • 7
    • 29244478967 scopus 로고    scopus 로고
    • Measurement of Momentum Distribution of Light Atoms and Molecules in Condensed Matter Systems Using Inelastic Neutron Scattering
    • Andreani, C.; Colognesi, D.; Mayers, J.; Reiter, G. F.; Senesi, R. Measurement of Momentum Distribution of Light Atoms and Molecules in Condensed Matter Systems Using Inelastic Neutron Scattering Adv. Phys. 2005, 54, 377-469
    • (2005) Adv. Phys. , vol.54 , pp. 377-469
    • Andreani, C.1    Colognesi, D.2    Mayers, J.3    Reiter, G.F.4    Senesi, R.5
  • 8
    • 80054938901 scopus 로고    scopus 로고
    • Electron Volt Neutron Spectrometers
    • Pietropaolo, A.; Senesi, R. Electron Volt Neutron Spectrometers Phys. Rep. 2011, 508, 45-90
    • (2011) Phys. Rep. , vol.508 , pp. 45-90
    • Pietropaolo, A.1    Senesi, R.2
  • 9
    • 84858788942 scopus 로고    scopus 로고
    • The VESUVIO Electron Volt Neutron Spectrometer
    • Mayers, J.; Reiter, G. The VESUVIO Electron Volt Neutron Spectrometer Meas. Sci. Technol. 2012, 23, 045902
    • (2012) Meas. Sci. Technol. , vol.23 , pp. 045902
    • Mayers, J.1    Reiter, G.2
  • 10
    • 68749087426 scopus 로고    scopus 로고
    • Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat
    • Ceriotti, M.; Bussi, G.; Parrinello, M. Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat Phys. Rev. Lett. 2009, 103, 30603
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 30603
    • Ceriotti, M.1    Bussi, G.2    Parrinello, M.3
  • 11
    • 77956507895 scopus 로고    scopus 로고
    • Displaced Path Integral Formulation for the Momentum Distribution of Quantum Particles
    • Lin, L.; Morrone, J. A.; Car, R.; Parrinello, M. Displaced Path Integral Formulation for the Momentum Distribution of Quantum Particles Phys. Rev. Lett. 2010, 105, 110602
    • (2010) Phys. Rev. Lett. , vol.105 , pp. 110602
    • Lin, L.1    Morrone, J.A.2    Car, R.3    Parrinello, M.4
  • 12
    • 79952078721 scopus 로고    scopus 로고
    • Accelerating the Convergence of Path Integral Dynamics with a Generalized Langevin Equation
    • Ceriotti, M.; Manolopoulos, D. E.; Parrinello, M. Accelerating the Convergence of Path Integral Dynamics with a Generalized Langevin Equation J. Chem. Phys. 2011, 134, 84104
    • (2011) J. Chem. Phys. , vol.134 , pp. 84104
    • Ceriotti, M.1    Manolopoulos, D.E.2    Parrinello, M.3
  • 13
    • 84866081674 scopus 로고    scopus 로고
    • Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
    • Ceriotti, M.; Manolopoulos, D. E. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei Phys. Rev. Lett. 2012, 109, 100604
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 100604
    • Ceriotti, M.1    Manolopoulos, D.E.2
  • 14
    • 46949097364 scopus 로고    scopus 로고
    • Nuclear Quantum Effects in Water
    • Morrone, J. A.; Car, R. Nuclear Quantum Effects in Water Phys. Rev. Lett. 2008, 101, 17801
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 17801
    • Morrone, J.A.1    Car, R.2
  • 17
    • 69249190397 scopus 로고    scopus 로고
    • Quantum Effects in Water: Proton Kinetic Energy Maxima in Stable and Supercooled Liquid
    • Pietropaolo, A.; Senesi, R.; Andreani, C.; Mayers, J. Quantum Effects in Water: Proton Kinetic Energy Maxima in Stable and Supercooled Liquid Braz. J. Phys. 2009, 39, 318-321
    • (2009) Braz. J. Phys. , vol.39 , pp. 318-321
    • Pietropaolo, A.1    Senesi, R.2    Andreani, C.3    Mayers, J.4
  • 20
    • 77957582341 scopus 로고    scopus 로고
    • Changes in the Zero-Point Energy of the Protons as the Source of the Binding Energy of Water to A-Phase DNA
    • Reiter, G. F.; Senesi, R.; Mayers, J. Changes in the Zero-Point Energy of the Protons as the Source of the Binding Energy of Water to A-Phase DNA Phys. Rev. Lett. 2010, 105, 148101
    • (2010) Phys. Rev. Lett. , vol.105 , pp. 148101
    • Reiter, G.F.1    Senesi, R.2    Mayers, J.3
  • 21
    • 79961094811 scopus 로고    scopus 로고
    • Ab Initio Nuclear Momentum Distributions in Lithium Hydride: Assessing Nonadiabatic Effects
    • Krzystyniak, M.; Fernandez-Alonso, F. Ab Initio Nuclear Momentum Distributions in Lithium Hydride: Assessing Nonadiabatic Effects Phys. Rev. B 2011, 83, 134305
    • (2011) Phys. Rev. B , vol.83 , pp. 134305
    • Krzystyniak, M.1    Fernandez-Alonso, F.2
  • 23
    • 79961132510 scopus 로고    scopus 로고
    • Momentum Distribution, Vibrational Dynamics, and the Potential of Mean Force in Ice
    • Lin, L.; Morrone, J. A.; Car, R.; Parrinello, M. Momentum Distribution, Vibrational Dynamics, And the Potential of Mean Force in Ice Phys. Rev. B 2011, 83, 220302
    • (2011) Phys. Rev. B , vol.83 , pp. 220302
    • Lin, L.1    Morrone, J.A.2    Car, R.3    Parrinello, M.4
  • 24
    • 79952511334 scopus 로고    scopus 로고
    • Isotope Effects in Ice Ih: A Path-Integral Simulation
    • Herrero, C. P.; Ramírez, R. Isotope Effects in Ice Ih: A Path-Integral Simulation J. Chem. Phys. 2011, 134, 094510
    • (2011) J. Chem. Phys. , vol.134 , pp. 094510
    • Herrero, C.P.1    Ramírez, R.2
  • 25
    • 79953168423 scopus 로고    scopus 로고
    • Neutron Compton Scattering Investigation of Sodium Hydride: From Bulk Material to Encapsulated Nanoparticulates in Amorphous Silica Gel
    • Seel, A. G.; Sartbaeva, A.; Mayers, J.; Ramirez-Cuesta, A. J.; Edwards, P. P. Neutron Compton Scattering Investigation of Sodium Hydride: From Bulk Material to Encapsulated Nanoparticulates in Amorphous Silica Gel J. Chem. Phys. 2011, 134, 114511
    • (2011) J. Chem. Phys. , vol.134 , pp. 114511
    • Seel, A.G.1    Sartbaeva, A.2    Mayers, J.3    Ramirez-Cuesta, A.J.4    Edwards, P.P.5
  • 26
    • 49249086601 scopus 로고    scopus 로고
    • Quantum Differences between Heavy and Light Water
    • Soper, A. K.; Benmore, C. J. Quantum Differences between Heavy and Light Water Phys. Rev. Lett. 2008, 101, 065502
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 065502
    • Soper, A.K.1    Benmore, C.J.2
  • 28
    • 0001583220 scopus 로고
    • Electron Scattering from Atoms, Nuclei and Nucleons
    • West, G. B. Electron Scattering from Atoms, Nuclei and Nucleons Phys. Rep. 1975, 18, 263-323
    • (1975) Phys. Rep. , vol.18 , pp. 263-323
    • West, G.B.1
  • 29
    • 0001548995 scopus 로고
    • A New Approach to Impulsive Neutron Scattering
    • Gunn, J. M. F.; Andreani, C.; Mayers, J. A New Approach to Impulsive Neutron Scattering J. Phys. C 1986, 19, L835-L840
    • (1986) J. Phys. C , vol.19
    • Gunn, J.M.F.1    Andreani, C.2    Mayers, J.3
  • 30
    • 0001909178 scopus 로고
    • Scaling and Final-State Interactions in Deep-Inelastic Neutron Scattering
    • Sears, V. F. Scaling and Final-State Interactions in Deep-Inelastic Neutron Scattering Phys. Rev. B 1984, 30, 44-51
    • (1984) Phys. Rev. B , vol.30 , pp. 44-51
    • Sears, V.F.1
  • 33
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 34
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 35
    • 0000160164 scopus 로고    scopus 로고
    • Separable Dual-Space Gaussian Pseudopotentials
    • Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
    • (1996) Phys. Rev. B , vol.54 , pp. 1703-1710
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 36
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
    • (2005) Comput. Phys. Commun. , vol.167 , pp. 103-128
    • Vandevondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 38
    • 11944260941 scopus 로고
    • Path Integrals in the Theory of Condensed Helium
    • Ceperley, D. M. Path Integrals in the Theory of Condensed Helium Rev. Mod. Phys. 1995, 67, 279-355
    • (1995) Rev. Mod. Phys. , vol.67 , pp. 279-355
    • Ceperley, D.M.1
  • 39
    • 79960690643 scopus 로고    scopus 로고
    • Isotope Quantum Effects on the Water Proton Mean Kinetic Energy
    • Giuliani, A.; Bruni, F.; Ricci, M.; Adams, M. Isotope Quantum Effects on the Water Proton Mean Kinetic Energy Phys. Rev. Lett. 2011, 106, 255502
    • (2011) Phys. Rev. Lett. , vol.106 , pp. 255502
    • Giuliani, A.1    Bruni, F.2    Ricci, M.3    Adams, M.4
  • 42
    • 77958099963 scopus 로고    scopus 로고
    • Quantum Path Integral Simulation of Isotope Effects in the Melting Temperature of Ice Ih
    • Ramírez, R.; Herrero, C. P. Quantum Path Integral Simulation of Isotope Effects in the Melting Temperature of Ice Ih J. Chem. Phys. 2010, 133, 144511
    • (2010) J. Chem. Phys. , vol.133 , pp. 144511
    • Ramírez, R.1    Herrero, C.P.2
  • 44
    • 15744400704 scopus 로고    scopus 로고
    • Formalism for Obtaining Nuclear Momentum Distributions by the Deep Inelastic Neutron Scattering Technique
    • Blostein, J.; Dawidowski, J.; Granada, J. Formalism for Obtaining Nuclear Momentum Distributions by the Deep Inelastic Neutron Scattering Technique Phy. Rev. B 2005, 71, 054105
    • (2005) Phy. Rev. B , vol.71 , pp. 054105
    • Blostein, J.1    Dawidowski, J.2    Granada, J.3


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