SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 135, Issue 14, 2011, Pages

The proton momentum distribution in strongly H-bonded phases of water: A critical test of electrostatic models

(6) Burnham, C J a Hayashi, T b Napoleon, R L c Keyes, T c Mukamel, S b Reiter, G F a

a University of Houston (United States)

b UNIVERSITY OF CALIFORNIA (United States)

c USA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC EFFECT; ELECTROSTATIC MODELS; ENTHALPY OF VAPORIZATION; H-BONDED; MOMENTUM DISTRIBUTIONS; MULTIPOLE EXPANSIONS; POLARIZABILITIES; STRUCTURE-BASED; ZERO-POINT;

ELECTRONIC STRUCTURE; ELECTROSTATIC SEPARATORS; HYDROGEN BONDS; MONOMERS; PROTONS;

ELECTROSTATICS;

PROTON; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; STATIC ELECTRICITY;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, CHEMICAL; PROTONS; STATIC ELECTRICITY; WATER;

EID: 80055011171 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3649679 Document Type: Article

Times cited : (15)

References (45)

1
- 80054999334
- IUPAC (submitted)
- E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legion, N. Mennucci, and D. J. Nesbitt, IUPAC (submitted).
- Arunan, E.¹ Desiraju, G.R.² Klein, R.A.³ Sadlej, J.⁴ Scheiner, S.⁵ Alkorta, I.⁶ Clary, D.C.⁷ Crabtree, R.H.⁸ Dannenberg, J.J.⁹ Hobza, P.¹⁰ Kjaergaard, H.G.¹¹ Legion, A.C.¹² Mennucci, N.¹³ Nesbitt, D.J.¹⁴

2
- 29244478967
- Measurement of momentum distribution of light atoms and molecules in condensed matter systems using inelastic neutron scattering
- DOI 10.1080/00018730500403136, PII H52721576261377
- C. Andreani, D. Colognesi, J. Mayers, G. F. Reiter, and R. Senesi, Adv. Phys. 54, 3777 (2005). 10.1080/00018730500403136 (Pubitemid 41829622)
- (2005) Advances in Physics , vol.54 , Issue.5 , pp. 377-469
- Andreani, C.¹ Colognesi, D.² Mayers, J.³ Reiter, G.F.⁴ Senesi, R.⁵

3
- 2442440650
- 10.1063/1.1683072
- S. A. Corcelli, C. P. Lawrence, and J. L. Skinner, J. Chem. Phys. 120, 8107 (2004). 10.1063/1.1683072
- (2004) J. Chem. Phys. , vol.120 , pp. 8107
- Corcelli, S.A.¹ Lawrence, C.P.² Skinner, J.L.³

4
- 34548099699
- Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water
- DOI 10.1063/1.1961472, 044513
- J. R. Schmidt, S. A. Corcelli, and J. L. Skinner, J. Chem. Phys. 123, 044513 (2005). 10.1063/1.1961472 (Pubitemid 41164745)
- (2005) Journal of Chemical Physics , vol.123 , Issue.4 , pp. 339-351
- Schmidt, J.R.¹ Corcelli, S.A.² Skinner, J.L.³

5
- 67651162238
- 10.1063/1.3154144
- M. P. Ljungberg, A. P. Lyubartsev, A. Nilsson, and L. G.M. Pettersson, J. Chem. Phys. 131, 034501 (2009). 10.1063/1.3154144
- (2009) J. Chem. Phys. , vol.131 , pp. 034501
- Ljungberg, M.P.¹ Lyubartsev, A.P.² Nilsson, A.³ Pettersson, L.G.M.⁴

6
- 33845792904
- 10.1039/b605410b
- C. J. Burnham, G. F. Reiter, J. Mayers, T. Abdul-Redah, H. Reichert, and H. Dosch, Phys. Chem. Chem. Phys. 8, 3966 (2006). 10.1039/b605410b
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 3966
- Burnham, C.J.¹ Reiter, G.F.² Mayers, J.³ Abdul-Redah, T.⁴ Reichert, H.⁵ Dosch, H.⁶

7
- 47849099910
- 10.1063/1.2948966
- P. Mankoo and T. Keyes, J. Chem. Phys. 129, 034504 (2008). 10.1063/1.2948966
- (2008) J. Chem. Phys. , vol.129 , pp. 034504
- Mankoo, P.¹ Keyes, T.²

8
- 34547336719
- Proton momentum distribution in water: An open path integral molecular dynamics study
- DOI 10.1063/1.2745291
- J. A. Morrone, V. Srinivasan, D. Sebastiani, and R. Car, J. Chem. Phys. 126, 234504 (2007). 10.1063/1.2745291 (Pubitemid 47141484)
- (2007) Journal of Chemical Physics , vol.126 , Issue.23 , pp. 234504
- Morrone, J.A.¹ Srinivasan, V.² Sebastiani, D.³ Car, R.⁴

9
- 2942639536
- 10.1063/1.473151
- J. Lobaugh and G. A. Voth, J. Chem. Phys. 106, 2400 (1997). 10.1063/1.473151
- (1997) J. Chem. Phys. , vol.106 , pp. 2400
- Lobaugh, J.¹ Voth, G.A.²

10
- 46949097364
- 10.1103/PhysRevLett.101.017801
- J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008). 10.1103/PhysRevLett.101.017801
- (2008) Phys. Rev. Lett. , vol.101 , pp. 017801
- Morrone, J.A.¹ Car, R.²

11
- 4243606192
- 10.1103/PhysRevLett.55.2471
- R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

12
- 0031576302
- 10.1016/S0009-2614(97)00930-5
- P. L. Silvestrelli, M. Bernasconi, and M. Parrinello, Chem. Phys. Lett. 277, 478 (1997). 10.1016/S0009-2614(97)00930-5
- (1997) Chem. Phys. Lett. , vol.277 , pp. 478
- Silvestrelli, P.L.¹ Bernasconi, M.² Parrinello, M.³

13
- 21344463068
- Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
- DOI 10.1063/1.1908950, 214508
- R. Iftimie and M. E. Tuckerman, J. Chem. Phys. 122, 214508 (2005). 10.1063/1.1908950 (Pubitemid 40902534)
- (2005) Journal of Chemical Physics , vol.122 , Issue.21 , pp. 1-11
- Iftimie, R.¹ Tuckerman, M.E.²

14
- 0003838469
- (FVA-Frankfurter Verlagsanstalt GmbH, Wiley-VCH Berlin)
- W. Koch and M. C. Holthausen, A Chemists Guide to Density Functional Theory (FVA-Frankfurter Verlagsanstalt GmbH, Wiley-VCH Berlin, 2001).
- (2001) A Chemists Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

15
- 77953034217
- R. K. Campen and J. D. Kubicki, J. Comput. Chem. 31, 963 (2010).
- (2010) J. Comput. Chem. , vol.31 , pp. 963
- Campen, R.K.¹ Kubicki, J.D.²

16
- 45349091529
- 10.1103/PhysRevB.77.245114
- W. Chen, M. Sharma, R. Resta, G. Galli, and R. Car, Phys. Rev. B 77, 245114 (2008). 10.1103/PhysRevB.77.245114
- (2008) Phys. Rev. B , vol.77 , pp. 245114
- Chen, W.¹ Sharma, M.² Resta, R.³ Galli, G.⁴ Car, R.⁵

17
- 70349622143
- 10.1063/1.3236840
- B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. 131, 124509 (2009). 10.1063/1.3236840
- (2009) J. Chem. Phys. , vol.131 , pp. 124509
- Santra, B.¹ Michaelides, A.² Scheffler, M.³

18
- 4243553426
- 10.1103/PhysRevA.38.3098
- A. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.¹

19
- 0345491105
- 10.1103/PhysRevB.37.785
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

20
- 4243943295
- 10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

21
- 0001475454
- 10.1063/1.478522
- C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
- (1999) J. Chem. Phys. , vol.110 , pp. 6158
- Adamo, C.¹ Barone, V.²

22
- 42449113440
- The vibrational proton potential in bulk liquid water and ice
- DOI 10.1063/1.2895750
- C. J. Burnham, G. Reiter, D. Anick, and P. K. Mankoo, J. Chem. Phys. 128, 154519 (2008). 10.1063/1.2895750 (Pubitemid 351574665)
- (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154519
- Burnham, C.J.¹ Anick, D.J.² Mankoo, P.K.³ Reiter, G.F.⁴

23
- 0037155398
- Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
- DOI 10.1063/1.1447904
- C. J. Burnham and S. S. Xantheas, J. Chem. Phys 116, 5115 (2002). 10.1063/1.1447904 (Pubitemid 34923870)
- (2002) Journal of Chemical Physics , vol.116 , Issue.12 , pp. 5115-5124
- Burnham, C.J.¹ Xantheas, S.S.²

24
- 33645689578
- 10.1021/jp056477k
- G. S. Fanourgakis and S. S. Xantheas, J. Phys. Chem. A. 110, 4100 (2006). 10.1021/jp056477k
- (2006) J. Phys. Chem. A. , vol.110 , pp. 4100
- Fanourgakis, G.S.¹ Xantheas, S.S.²

25
- 36449004121
- 10.1063/1.465349
- K. Hermansson, J. Chem. Phys. 99, 861 (1993). 10.1063/1.465349
- (1993) J. Chem. Phys. , vol.99 , pp. 861
- Hermansson, K.¹

26
- 12344281408
- 2O based on an ab initio electrostatic map
- DOI 10.1021/jp046685x
- T. Hayashi, T. l. C. Jansen, W. Zhuang, and S. Mukamel, J. Phys. Chem. A. 109, 64 (2005). 10.1021/jp046685x (Pubitemid 40134465)
- (2005) Journal of Physical Chemistry A , vol.109 , Issue.1 , pp. 64-82
- Hayashi, T.¹ Jansen, T.L.C.² Zhuang, W.³ Mukamel, S.⁴

27
- 66749185227
- 10.1063/1.3139003
- A. Paarmann, T. Hayashi, S. Mukamel, and R. J.D. Miller, J. Chem. Phys. 130, 204110 (2009). 10.1063/1.3139003
- (2009) J. Chem. Phys. , vol.130 , pp. 204110
- Paarmann, A.¹ Hayashi, T.² Mukamel, S.³ Miller, R.J.D.⁴

28
- 43049105000
- Proton momentum distribution of liquid water from room temperature to the supercritical phase
- DOI 10.1103/PhysRevLett.100.177801
- C. Pantalei, A. Pietropaolo, R. Senesi, S. Imberti, C. Andreani, J. Mayers, C. Burnham, and G. Reiter, Phys. Rev. Lett. 100, 177801 (2008). 10.1103/PhysRevLett.100.177801 (Pubitemid 351624641)
- (2008) Physical Review Letters , vol.100 , Issue.17 , pp. 177801
- Pantalei, C.¹ Pietropaolo, A.² Senesi, R.³ Imberti, S.⁴ Andreani, C.⁵ Mayers, J.⁶ Burnham, C.⁷ Reiter, G.⁸

29
- 0000161809
- 10.1016/0301-0104(81)85176-2
- B. T. Thole, Chem. Phys. 59, 341 (1981). 10.1016/0301-0104(81)85176-2
- (1981) Chem. Phys. , vol.59 , pp. 341
- Thole, B.T.¹

30
- 18344373564
- 10.1103/PhysRev.177.1857
- K. E. Cahill and R. J. Glauber, Phys. Rev. 177, 1857 (1969). 10.1103/PhysRev.177.1857
- (1969) Phys. Rev. , vol.177 , pp. 1857
- Cahill, K.E.¹ Glauber, R.J.²

31
- 0038626673
- Gaussian Inc., Wallingford, CT
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian Inc., Wallingford, CT, 2004.
- (2004) GAUSSIAN 03
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

32
- 0031094323
- 10.1063/1.473987
- H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
- (1997) J. Chem. Phys. , vol.106 , pp. 4618
- Partridge, H.¹ Schwenke, D.W.²

33
- 0030393223
- 10.1063/1.472960
- J. O. Jung and R. B. Gerber, J. Chem. Phys. 105, 10332 (1996). 10.1063/1.472960
- (1996) J. Chem. Phys. , vol.105 , pp. 10332
- Jung, J.O.¹ Gerber, R.B.²

34
- 36749105013
- 10.1063/1.435782
- J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
- (1978) J. Chem. Phys. , vol.68 , pp. 608
- Bowman, J.M.¹

35
- 67650764007
- 10.1063/1.3175694
- C. McBride, C. Vega, E. G. Noya, R. Ramrez, and L. M. Sesé, J. Chem. Phys. 131, 024506 (2009). 10.1063/1.3175694
- (2009) J. Chem. Phys. , vol.131 , pp. 024506
- McBride, C.¹ Vega, C.² Noya, E.G.³ Ramrez, R.⁴ Sesé, L.M.⁵

36
- 5444264923
- 10.1063/1.1783871
- L. H. de la Pea and P. G. Kusalik, J. Chem. Phys. 121, 5992 (2004). 10.1063/1.1783871
- (2004) J. Chem. Phys. , vol.121 , pp. 5992
- De La Pea, L.H.¹ Kusalik, P.G.²

37
- 26944467899
- Quantum effects in ice Ih
- DOI 10.1063/1.2049283, 144506
- L. H. de la Pea, M. S.G. Razul, and P. G. Kusalik, J. Chem. Phys. 123, 144506 (2005). 10.1063/1.2049283 (Pubitemid 41476732)
- (2005) Journal of Chemical Physics , vol.123 , Issue.14 , pp. 1-9
- Hernandez De La Pena, L.¹ Gulam Razul, M.S.² Kusalik, P.G.³

38
- 17144383937
- Temperature dependence of quantum effects in liquid water
- DOI 10.1021/ja0424676
- L. H. de la Pea and P. G. Kusalik, J. Am. Chem. Soc. 127, 5246 (2005). 10.1021/ja0424676 (Pubitemid 40523482)
- (2005) Journal of the American Chemical Society , vol.127 , Issue.14 , pp. 5246-5251
- Hernandez De La Pena, L.¹ Kusalik, P.G.²

39
- 24344442818
- Impacts of quantization on the properties of liquid water
- DOI 10.1021/jp051616j
- L. H. de la Pea, M. S.G. Razul, and P. G. Kusalik, J. Phys. Chem. A. 109, 7236 (2005). 10.1021/jp051616j (Pubitemid 41260839)
- (2005) Journal of Physical Chemistry A , vol.109 , Issue.32 , pp. 7236-7241
- Hernandez De La Pena, L.¹ Razul, M.S.G.² Kusalik, P.G.³

40
- 77952357755
- 10.1063/1.3397809
- K. Hyeon-Deuk and K. Ando, J. Chem. Phys. 132, 164507 (2010). 10.1063/1.3397809
- (2010) J. Chem. Phys. , vol.132 , pp. 164507
- Hyeon-Deuk, K.¹ Ando, K.²

41
- 4344621715
- 10.1103/PhysRevLett.93.035503
- A. I. Kolesnikov, J.-M. Zanotti, C.-K. Loong, and C. J. Burnham, Phys. Rev. Lett. 93, 035503 (2004). 10.1103/PhysRevLett.93.035503
- (2004) Phys. Rev. Lett. , vol.93 , pp. 035503
- Kolesnikov, A.I.¹ Zanotti, J.-M.² Loong, C.-K.³ Burnham, C.J.⁴

42
- 33845532639
- 10.1103/PhysRevLett.97.247801
- G. Reiter, C. J. Burnham, D. Homouz, P. M. Platzman, J. Mayers, T. Abdul-Redah, A. P. Moravsky, J. C. Li, C.-K. Loong, and A. Kolesnikov, Phys. Rev. Lett. 97, 247801 (2008). 10.1103/PhysRevLett.97.247801
- (2008) Phys. Rev. Lett. , vol.97 , pp. 247801
- Reiter, G.¹ Burnham, C.J.² Homouz, D.³ Platzman, P.M.⁴ Mayers, J.⁵ Abdul-Redah, T.⁶ Moravsky, A.P.⁷ Li, J.C.⁸ Loong, C.-K.⁹ Kolesnikov, A.¹⁰

43
- 39349117304
- Proton quantum coherence observed in water confined in silica nanopores
- DOI 10.1063/1.2789436
- V. Garbuio, C. Andreani, S. Imberti, A. Pietropaolo, G. F. Reiter, R. Senesi, and M. A. Ricci, J. Chem. Phys. 127, 154501 (2007). 10.1063/1.2789436 (Pubitemid 351260774)
- (2007) Journal of Chemical Physics , vol.127 , Issue.15 , pp. 154501
- Garbuio, V.¹ Andreani, C.² Imberti, S.³ Pietropaolo, A.⁴ Reiter, G.F.⁵ Senesi, R.⁶ Ricci, M.A.⁷

44
- 68949154402
- 10.1039/b905748j
- C. M. Handley, G. I. Hawe, D. B. Kell, and P. L. A. Popelier, Phys. Chem. Chem. Phys. 11, 6365 (2009). 10.1039/b905748j
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 6365
- Handley, C.M.¹ Hawe, G.I.² Kell, D.B.³ Popelier, P.L.A.⁴

45
- 77955869813
- 10.1063/1.3409563
- M. S. Shaik, S. Y. Liem, and P. L. A. Popelier, J. Chem. Phys. 132, 174504 (2010). 10.1063/1.3409563
- (2010) J. Chem. Phys. , vol.132 , pp. 174504
- Shaik, M.S.¹ Liem, S.Y.² Popelier, P.L.A.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.