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Volumn 140, Issue 22, 2014, Pages

Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DIELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; MODEL STRUCTURES;

EID: 84902515490     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4880961     Document Type: Article
Times cited : (4)

References (53)
  • 1
    • 0016963255 scopus 로고
    • 10.1098/rspa.1976.0085
    • G. Johari and S. Jones, Proc. R. Soc. A 349, 467 (1976). 10.1098/rspa.1976.0085
    • (1976) Proc. R. Soc. A , vol.349 , pp. 467
    • Johari, G.1    Jones, S.2
  • 2
    • 0001681935 scopus 로고
    • 10.1063/1.432033
    • G. Johari, J. Chem. Phys. 64, 3998 (1976). 10.1063/1.432033
    • (1976) J. Chem. Phys. , vol.64 , pp. 3998
    • Johari, G.1
  • 4
    • 0003524428 scopus 로고    scopus 로고
    • (Oxford University Press, Oxford, England), Cha 4
    • V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, Oxford, England, 1999), Chap. 4, p. 60.
    • (1999) Physics of Ice , pp. 60
    • Petrenko, V.F.1    Whitworth, R.W.2
  • 5
    • 0035863178 scopus 로고    scopus 로고
    • Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII
    • DOI 10.1016/S0301-0104(00)00367-0, PII S0301010400003670
    • H. Reis, S. Raptis, and M. Papadopoulos, Chem. Phys. 263, 301 (2001). 10.1016/S0301-0104(00)00367-0 (Pubitemid 32101780)
    • (2001) Chemical Physics , vol.263 , Issue.2-3 , pp. 301-316
    • Reis, H.1    Raptis, S.G.2    Papadopoulos, M.G.3
  • 6
    • 0037603234 scopus 로고    scopus 로고
    • 10.1063/1.1568337
    • W. Rick and A. Haymet, J. Chem. Phys. 118, 9291 (2003). 10.1063/1.1568337
    • (2003) J. Chem. Phys. , vol.118 , pp. 9291
    • Rick, W.1    Haymet, A.2
  • 9
    • 0004223379 scopus 로고
    • (Cambridge University Press, Cambridge, England).
    • N. Fletcher, The Chemical Physics of Ice (Cambridge University Press, Cambridge, England, 1970).
    • (1970) The Chemical Physics of Ice
    • Fletcher, N.1
  • 10
    • 33947346630 scopus 로고
    • 10.1021/ja01315a102
    • L. Pauling, J. Am. Chem. Soc. 57, 2680 (1935). 10.1021/ja01315a102
    • (1935) J. Am. Chem. Soc. , vol.57 , pp. 2680
    • Pauling, L.1
  • 11
    • 34547366752 scopus 로고
    • 10.1038/293447a0
    • D. Adams, Nature (London) 293, 447 (1981). 10.1038/293447a0
    • (1981) Nature (London) , vol.293 , pp. 447
    • Adams, D.1
  • 14
    • 0037162180 scopus 로고    scopus 로고
    • Dielectric relaxation in ice and ice clathrates and its connection to the low-temperature phase transition induced by alkali hydroxides as dopants
    • DOI 10.1021/jp012097x
    • M. Tyagi and S. Murthy, J. Phys. Chem. A 106, 5072 (2002). 10.1021/jp012097x (Pubitemid 35289986)
    • (2002) Journal of Physical Chemistry A , vol.106 , Issue.20 , pp. 5072-5080
    • Tyagi, M.1    Murthy, S.S.N.2
  • 17
    • 41949130804 scopus 로고    scopus 로고
    • Dielectric properties of ice and liquid water from first-principles calculations
    • DOI 10.1103/PhysRevLett.100.147601
    • D. Lu, F. Gygi, and G. Galli, Phys. Rev. Lett. 100, 147601 (2008). 10.1103/PhysRevLett.100.147601 (Pubitemid 351514258)
    • (2008) Physical Review Letters , vol.100 , Issue.14 , pp. 147601
    • Lu, D.1    Gygi, F.2    Galli, G.3
  • 18
    • 84857852424 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.108.105502
    • E. D. Murray and G. Galli, Phys. Rev. Lett. 108, 105502 (2012). 10.1103/PhysRevLett.108.105502
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 105502
    • Murray, E.D.1    Galli, G.2
  • 19
    • 36549091936 scopus 로고
    • 10.1063/1.448153
    • E. Whalley, J. Chem. Phys. 81, 4087 (1984). 10.1063/1.448153
    • (1984) J. Chem. Phys. , vol.81 , pp. 4087
    • Whalley, E.1
  • 21
    • 44449178442 scopus 로고    scopus 로고
    • The calculation of static polarizabilities of 1-3D periodic compounds. The implementation in the CRYSTAL code
    • DOI 10.1002/jcc.20905
    • M. Ferrero, M. Rerat, R. Orlando, and R. Dovesi, J. Comput. Chem. 29, 1450 (2008). 10.1002/jcc.20905 (Pubitemid 351757768)
    • (2008) Journal of Computational Chemistry , vol.29 , Issue.9 , pp. 1450-1459
    • Perrero, M.1    Rerat, M.2    Orlando, R.3    Dovesi, R.4
  • 28
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • DOI 10.1002/jcc.20495
    • S. Grimme, J. Comput. Chem 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 38
    • 41049084486 scopus 로고    scopus 로고
    • Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
    • DOI 10.1063/1.2889950
    • B. Kirtman and J. M. Luis, J. Chem. Phys. 128, 114101 (2008). 10.1063/1.2889950 (Pubitemid 351423181)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 114101
    • Kirtman, B.1    Luis, J.M.2
  • 40
    • 12044256522 scopus 로고
    • Macroscopic polarization in crystalline dielectrics: The geometric phase approach
    • DOI 10.1103/RevModPhys.66.899
    • R. Resta, Rev. Mod. Phys. 66, 899 (1994). 10.1103/RevModPhys.66.899 (Pubitemid 24821630)
    • (1994) Reviews of Modern Physics , vol.66 , Issue.3 , pp. 899
    • Resta, R.1
  • 46
    • 84890021933 scopus 로고
    • 10.1080/00268977000101561
    • S. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/ 00268977000101561
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.1    Bernardi, F.2
  • 47
    • 10844264917 scopus 로고
    • 10.1021/cr00074a002
    • E. Davidson and D. Feller, Chem. Rev. 86, 681 (1986). 10.1021/cr00074a002
    • (1986) Chem. Rev. , vol.86 , pp. 681
    • Davidson, E.1    Feller, D.2
  • 49
    • 84862884608 scopus 로고    scopus 로고
    • 10.1063/1.3702595
    • T. Shigenari and K. Abe, J Chem. Phys. 136, 174504 (2012). 10.1063/1.3702595
    • (2012) J Chem. Phys. , vol.136 , pp. 174504
    • Shigenari, T.1    Abe, K.2
  • 50
    • 0001634365 scopus 로고
    • 10.1139/v72-483
    • S. Gough, Can. J. Chem. 50, 3046 (1972). 10.1139/v72-483
    • (1972) Can. J. Chem. , vol.50 , pp. 3046
    • Gough, S.1
  • 51
    • 0037042591 scopus 로고    scopus 로고
    • Interaction of HOCL with a chlorinated ice surface to produce molecular chlorine: An ab-initio study
    • DOI 10.1063/1.1476006
    • S. Casassa and C. Pisani, J. Chem. Phys. 116, 9856 (2002). 10.1063/1.1476006 (Pubitemid 34690636)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.22 , pp. 9856-9864
    • Casassa, S.1    Pisani, C.2


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