SCOPUS 정보 검색 플랫폼

Volumn 131, Issue 3, 2009, Pages

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D (D 2 O) 2+, H (D2 O) 2 +, and D (H2 O) 2+ isotopologues

(3) Vendrell, Oriol a Gatti, Fabien b Meyer, Hans Dieter a

a UNIVERSITY OF HEIDELBERG (Germany)

b UNIVERSITÉ DE MONTPELLIER (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX SPECTRUM; DEUTERATION; DYNAMICAL SIMULATION; HYDRATED PROTONS; INFRARED SPECTRUM; ISOTOPE EFFECT; ISOTOPIC SUBSTITUTION; ISOTOPOLOGUE; ISOTOPOLOGUES; LINE SHIFTS; LOW ENERGIES; MULTICONFIGURATION TIME-DEPENDENT HARTREE METHOD; PROTON MODES; PROTONATED; PROTONATED WATER CLUSTERS; PYRAMIDALIZATION; QUANTUM DYNAMICS; RELATIVE ROTATION; RELAXATION ALGORITHM; SPECTRAL RANGE; SPECTRAL REGION; VIBRATIONAL EIGENSTATES; VIBRATIONAL MODES; WATER-WATER; ZERO-POINT ENERGIES;

CARRIER MOBILITY; DEUTERIUM; HYDRATES; POSITIVE IONS; PROTONS; QUANTUM THEORY; VIBRATIONAL SPECTROSCOPY;

INFRARED SPECTROSCOPY;

DEUTERIUM; PROTON; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; QUANTUM THEORY; VIBRATION;

COMPUTER SIMULATION; DEUTERIUM; DIMERIZATION; MODELS, CHEMICAL; PROTONS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; VIBRATION; WATER;

EID: 67651177793 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3183166 Document Type: Article

Times cited : (98)

References (41)

1
- 0033580290
- The nature of the hydrated excess proton in water
- DOI 10.1038/17579
- D. Marx, M. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 0028-0836 397, 601 (1999). 10.1038/17579 (Pubitemid 29091942)
- (1999) Nature , vol.397 , Issue.6720 , pp. 601-604
- Marx, D.¹ Tuckerman, M.E.² Hutter, J.³ Parrinello, M.⁴

2
- 20544457598
- Chemistry: Spectral signatures of hydrated proton vibrations in water clusters
- DOI 10.1126/science.1113094
- J. M. Headrick, E. G. Diken, R. S. Walters, N. I. Hammer, R. A. Christie, J. Cui, E. M. Myshakin, M. A. Duncan, M. A. Johnson, and K. D. Jordan, Science 0036-8075 308, 1765 (2005). 10.1126/science.1113094 (Pubitemid 40848000)
- (2005) Science , vol.308 , Issue.5729 , pp. 1765-1769
- Headrick, J.M.¹ Diken, E.G.² Walters, R.S.³ Hammer, N.I.⁴ Christie, R.A.⁵ Cui, J.⁶ Myshakin, E.M.⁷ Duncan, M.A.⁸ Johnson, M.A.⁹ Jordan, K.D.¹⁰

3
- 0036225143
- 0006-3495,. 10.1016/S0006-3495(02)75576-8
- R. Pomes and B. Roux, Biophys. J. 0006-3495 82, 2304 (2002). 10.1016/S0006-3495(02)75576-8
- (2002) Biophys. J. , vol.82 , pp. 2304
- Pomes, R.¹ Roux, B.²

4
- 34249857084
- Structures and spectral signatures of protonated water networks in bacteriorhodopsin
- DOI 10.1073/pnas.0609229104
- G. Mathias and D. Marx, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 104, 6980 (2007). 10.1073/pnas.0609229104 (Pubitemid 47185995)
- (2007) Proceedings of the National Academy of Sciences of the United States of America , vol.104 , Issue.17 , pp. 6980-6985
- Mathias, G.¹ Marx, D.²

5
- 26444519205
- Chemistry: Sequential proton transfer through water bridges in acid-base reactions
- DOI 10.1126/science.1117756
- O. F. Mohammed, D. Pines, J. Dreyer, E. Pines, and E. T. J. Nibbering, Science 0036-8075 310, 83 (2005). 10.1126/science.1117756 (Pubitemid 41434539)
- (2005) Science , vol.310 , Issue.5745 , pp. 83-86
- Mohammed, O.F.¹ Pines, D.² Dreyer, J.³ Pines, E.⁴ Nibbering, E.T.J.⁵

6
- 33645682031
- 0031-9007,. 10.1103/PhysRevLett.96.138305
- S. Woutersen and H. J. Bakker, Phys. Rev. Lett. 0031-9007 96, 138305 (2006). 10.1103/PhysRevLett.96.138305
- (2006) Phys. Rev. Lett. , vol.96 , pp. 138305
- Woutersen, S.¹ Bakker, H.J.²

7
- 34948872680
- Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions
- DOI 10.1103/PhysRevLett.99.145901
- A. Chandra, M. E. Tuckerman, and D. Marx, Phys. Rev. Lett. 0031-9007 99, 145901 (2007). 10.1103/PhysRevLett.99.145901 (Pubitemid 47531669)
- (2007) Physical Review Letters , vol.99 , Issue.14 , pp. 145901
- Chandra, A.¹ Tuckerman, M.E.² Marx, D.³

8
- 0041708189
- 0031-9007,. 10.1103/PhysRevLett.90.195503
- D. J. Mann and M. D. Halls, Phys. Rev. Lett. 0031-9007 90, 195503 (2003). 10.1103/PhysRevLett.90.195503
- (2003) Phys. Rev. Lett. , vol.90 , pp. 195503
- Mann, D.J.¹ Halls, M.D.²

9
- 0141521782
- Anomalously immobilized water: A new water phase induced by confinement in nanotubes
- DOI 10.1021/nl0340226
- R. J. Mashl, S. Joseph, N. R. Aluru, and E. Jakobsson, Nano Lett. 1530-6984 3, 589 (2003). 10.1021/nl0340226 (Pubitemid 37140620)
- (2003) Nano Letters , vol.3 , Issue.5 , pp. 589-592
- Mashl, R.J.¹ Joseph, S.² Aluru, N.R.³ Jakobsson, E.⁴

10
- 17444367331
- Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method
- DOI 10.1063/1.1859274, 104505
- O. Vendrell and H. -D. Meyer, J. Chem. Phys. 0021-9606 122, 104505 (2005). 10.1063/1.1859274 (Pubitemid 40536576)
- (2005) Journal of Chemical Physics , vol.122 , Issue.10 , pp. 1-11
- Vendrell, O.¹ Meyer, H.-D.²

11
- 2442660169
- n (n = 6 to 27) clusters
- DOI 10.1126/science.1096466
- J. -W. Shin, N. I. Hammer, E. G. Diken, M. A. Johnson, R. S. Walters, T. D. Jaeger, M. A. Duncan, R. A. Christie, and K. D. Jordan, Science 0036-8075 304, 1137 (2004). 10.1126/science.1096466 (Pubitemid 38661846)
- (2004) Science , vol.304 , Issue.5674 , pp. 1137-1140
- Shin, J.-W.¹ Hammer, N.I.² Diken, E.G.³ Johnson, M.A.⁴ Walters, R.S.⁵ Jaeger, T.D.⁶ Duncan, M.A.⁷ Christie, R.A.⁸ Jordan, K.D.⁹

12
- 0037470409
- Gas-phase infrared spectrum of the protonated water dimer
- DOI 10.1126/science.1081634
- K. R. Asmis, N. L. Pivonka, G. Santambrogio, M. Brummer, C. Kaposta, D. M. Neumark, and L. Woste, Science 0036-8075 299, 1375 (2003). 10.1126/science.1081634 (Pubitemid 36254646)
- (2003) Science , vol.299 , Issue.5611 , pp. 1375-1377
- Asmis, K.R.¹ Pivonka, N.L.² Santambrogio, G.³ Brummer, M.⁴ Kaposta, C.⁵ Neumark, D.M.⁶ Woste, L.⁷

13
- 7544244546
- 1089-5639,. 10.1021/jp040486w
- T. D. Fridgen, T. B. McMahon, L. MacAleese, J. Lemaire, and P. Maitre, J. Phys. Chem. A 1089-5639 108, 9008 (2004). 10.1021/jp040486w
- (2004) J. Phys. Chem. A , vol.108 , pp. 9008
- Fridgen, T.D.¹ McMahon, T.B.² MacAleese, L.³ Lemaire, J.⁴ Maitre, P.⁵

14
- 11044226096
- -1 region
- DOI 10.1063/1.1834566, 4
- J. M. Headrick, J. C. Bopp, and M. A. Johnson, J. Chem. Phys. 0021-9606 121, 11523 (2004). 10.1063/1.1834566 (Pubitemid 40044254)
- (2004) Journal of Chemical Physics , vol.121 , Issue.23 , pp. 11523-11526
- Headrick, J.M.¹ Bopp, J.C.² Johnson, M.A.³

15
- 22544483249
- n(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion
- DOI 10.1063/1.1927522, 244301
- N. I. Hammer, E. G. Diken, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, K. D. Jordan, A. B. McCoy, J. M. Bowman, and S. Carter, J. Chem. Phys. 0021-9606 122, 244301 (2005). 10.1063/1.1927522 (Pubitemid 41012626)
- (2005) Journal of Chemical Physics , vol.122 , Issue.24 , pp. 1-10
- Hammer, N.I.¹ Diken, E.G.² Roscioli, J.R.³ Johnson, M.A.⁴ Myshakin, E.M.⁵ Jordan, K.D.⁶ McCoy, A.B.⁷ Huang, X.⁸ Bowman, J.M.⁹ Carter, S.¹⁰

16
- 38749125868
- +·Ar vibrational predissociation spectra: Exploring the putative role of fermi resonances in the bridging proton fundamentals
- DOI 10.1021/jp075289m
- L. McCunn, J. Roscioli, M. Johnson, and A. McCoy, J. Phys. Chem. B 1089-5647 112, 321 (2008). 10.1021/jp075289m (Pubitemid 351184605)
- (2008) Journal of Physical Chemistry B , vol.112 , Issue.2 , pp. 321-327
- McCunn, L.R.¹ Roscioli, J.R.² Johnson, M.A.³ McCoy, A.B.⁴

17
- 49149092783
- 1089-5639,. 10.1021/jp802172q
- L. R. McCunn, J. R. Roscioli, B. M. Elliott, M. A. Johnson, and A. B. McCoy, J. Phys. Chem. A 1089-5639 112, 6074 (2008). 10.1021/jp802172q
- (2008) J. Phys. Chem. A , vol.112 , pp. 6074
- McCunn, L.R.¹ Roscioli, J.R.² Elliott, B.M.³ Johnson, M.A.⁴ McCoy, A.B.⁵

18
- 0342936427
- +: Ab initio classical molecular dynamics and quantum 4D model calculations
- DOI 10.1063/1.1330748
- M. V. Vener, O. Kühn, and J. Sauer, J. Chem. Phys. 0021-9606 114, 240 (2001). 10.1063/1.1330748 (Pubitemid 32088380)
- (2001) Journal of Chemical Physics , vol.114 , Issue.1 , pp. 240-249
- Vener, M.V.¹ Kuhn, O.² Sauer, J.³

19
- 0142052931
- 0021-9606,. 10.1063/1.1603220
- J. Dai, Z. Bacic, X. C. Huang, S. Carter, and J. M. Bowman, J. Chem. Phys. 0021-9606 119, 6571 (2003). 10.1063/1.1603220
- (2003) J. Chem. Phys. , vol.119 , pp. 6571
- Dai, J.¹ Bacic, Z.² Huang, X.C.³ Carter, S.⁴ Bowman, J.M.⁵

20
- 22944448994
- +
- DOI 10.1063/1.1834500, 044308
- X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 0021-9606 122, 044308 (2005). 10.1063/1.1834500 (Pubitemid 41047594)
- (2005) Journal of Chemical Physics , vol.122 , Issue.4 , pp. 1-12
- Huang, X.¹ Braams, B.J.² Bowman, J.M.³

21
- 22944446762
- + using an ab initio potential energy surface
- DOI 10.1063/1.1857472, 061101
- A. B. McCoy, X. Huang, S. Carter, M. Y. Landeweer, and J. M. Bowman, J. Chem. Phys. 0021-9606 122, 061101 (2005). 10.1063/1.1857472 (Pubitemid 41042248)
- (2005) Journal of Chemical Physics , vol.122 , Issue.6 , pp. 1-4
- McCoy, A.B.¹ Huang, X.² Carter, S.³ Landeweer, M.Y.⁴ Bowman, J.M.⁵

22
- 24944557480
- Gas-phase infrared spectrum of the protonated water dimer: Molecular dynamics simulation and accuracy of the potential energy surface
- DOI 10.1002/cphc.200500075
- J. Sauer and J. Dobler, ChemPhysChem 1439-4235 6, 1706 (2005). 10.1002/cphc.200500075 (Pubitemid 41329978)
- (2005) ChemPhysChem , vol.6 , Issue.9 , pp. 1706-1710
- Sauer, J.¹ Dobler, J.²

23
- 33645664307
- 1089-5639,. 10.1021/jp054374w
- M. Kaledin, A. L. Kaledin, and J. M. Bowman, J. Phys. Chem. A 1089-5639 110, 2933 (2006). 10.1021/jp054374w
- (2006) J. Phys. Chem. A , vol.110 , pp. 2933
- Kaledin, M.¹ Kaledin, A.L.² Bowman, J.M.³

24
- 34548745818
- Dynamics and infrared spectroscopy of the protonated water dimer
- DOI 10.1002/anie.200702201
- O. Vendrell, F. Gatti, and H. -D. Meyer, Angew. Chem., Int. Ed. 1433-7851 46, 6918 (2007). 10.1002/anie.200702201 (Pubitemid 47425819)
- (2007) Angewandte Chemie - International Edition , vol.46 , Issue.36 , pp. 6918-6921
- Vendrell, O.¹ Gatti, F.² Meyer, H.-D.³

25
- 36148984241
- Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state
- DOI 10.1063/1.2787588
- O. Vendrell, F. Gatti, D. Lauvergnat, and H. -D. Meyer, J. Chem. Phys. 0021-9606 127, 184302 (2007). 10.1063/1.2787588 (Pubitemid 350115916)
- (2007) Journal of Chemical Physics , vol.127 , Issue.18 , pp. 184302
- Vendrell, O.¹ Gatti, F.² Lauvergnat, D.³ Meyer, H.-D.⁴

26
- 36148984241
- Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
- DOI 10.1063/1.2787596
- O. Vendrell, F. Gatti, and H. -D. Meyer, J. Chem. Phys. 0021-9606 127, 184303 (2007). 10.1063/1.2787596 (Pubitemid 350115917)
- (2007) Journal of Chemical Physics , vol.127 , Issue.18 , pp. 184303
- Vendrell, O.¹ Gatti, F.² Meyer, H.-D.³

27
- 49349099137
- 1463-9076,. 10.1039/b807317a
- O. Vendrell and H. -D. Meyer, Phys. Chem. Chem. Phys. 1463-9076 10, 4692 (2008). 10.1039/b807317a
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 4692
- Vendrell, O.¹ Meyer, H.-D.²

28
- 58249119639
- 1433-7851,. 10.1002/anie.200804646
- O. Vendrell, F. Gatti, and H. -D. Meyer, Angew. Chem., Int. Ed. 1433-7851 48, 352 (2009). 10.1002/anie.200804646
- (2009) Angew. Chem., Int. Ed. , vol.48 , pp. 352
- Vendrell, O.¹ Gatti, F.² Meyer, H.-D.³

29
- 67649111326
- 0021-9606,. 10.1063/1.3152488
- O. Vendrell, M. Brill, F. Gatti, D. Lauvergnat, and H. -D. Meyer, J. Chem. Phys. 0021-9606 130, 234305 (2009). 10.1063/1.3152488
- (2009) J. Chem. Phys. , vol.130 , pp. 234305
- Vendrell, O.¹ Brill, M.² Gatti, F.³ Lauvergnat, D.⁴ Meyer, H.-D.⁵

30
- 67649534515
- 1089-5639,. 10.1021/jp900737r
- M. Kaledin, A. L. Kaledin, J. M. Bowman, J. Ding, and K. D. Jordan, J. Phys. Chem. A 1089-5639 113, 7671 (2009). 10.1021/jp900737r
- (2009) J. Phys. Chem. A , vol.113 , pp. 7671
- Kaledin, M.¹ Kaledin, A.L.² Bowman, J.M.³ Ding, J.⁴ Jordan, K.D.⁵

31
- 0000365823
- 0021-9606,. 10.1063/1.463007
- U. Manthe, H. -D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 0021-9606 97, 3199 (1992). 10.1063/1.463007
- (1992) J. Chem. Phys. , vol.97 , pp. 3199
- Manthe, U.¹ Meyer, H.-D.² Cederbaum, L.S.³

32
- 55849127668
- 0370-1573,. 10.1016/S0370-1573(99)00047-2
- M. H. Beck, A. Jäckle, G. A. Worth, and H. -D. Meyer, Phys. Rep. 0370-1573 324, 1 (2000). 10.1016/S0370-1573(99)00047-2
- (2000) Phys. Rep. , vol.324 , pp. 1
- Beck, M.H.¹ Jäckle, A.² Worth, G.A.³ Meyer, H.-D.⁴

33
- 0038004540
- 1432-881X,. 10.1007/s00214-003-0439-1
- H. -D. Meyer and G. A. Worth, Theor. Chem. Acc. 1432-881X 109, 251 (2003). 10.1007/s00214-003-0439-1
- (2003) Theor. Chem. Acc. , vol.109 , pp. 251
- Meyer, H.-D.¹ Worth, G.A.²

34
- 67651175049
- The MCTDH Package, version 8.4.
- H. -D. Meyer, G. A. Worth, M. H. Beck, A. Jäckle, U. Manthe, M. Ehara, A. Raab, M. -C. Heitz, S. Sukiasyan, C. Cattarius, S. Wefing, F. Gatti, M. Nest, F. Otto, A. Markmann, M. R. Brill, and O. Vendrell, The MCTDH Package, version 8.4, http://mctdh.uni-hd.de/, 2007.
- (2007)
- Meyer, H.-D.¹ Worth, G.A.² Beck, M.H.³ Jäckle, A.⁴ Manthe, U.⁵ Ehara, M.⁶ Raab, A.⁷ Heitz, M.-C.⁸ Sukiasyan, S.⁹ Cattarius, C.¹⁰ Wefing, S.¹¹ Gatti, F.¹² Nest, M.¹³ Otto, F.¹⁴ Markmann, A.¹⁵ Brill, M.R.¹⁶ Vendrell, O.¹⁷

35
- 0031380559
- 0021-9606,. 10.1063/1.474210
- S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 0021-9606 107, 10458 (1997). 10.1063/1.474210
- (1997) J. Chem. Phys. , vol.107 , pp. 10458
- Carter, S.¹ Culik, S.J.² Bowman, J.M.³

36
- 0041932212
- 0144-235X,. 10.1080/0144235031000124163
- J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 0144-235X 22, 533 (2003). 10.1080/0144235031000124163
- (2003) Int. Rev. Phys. Chem. , vol.22 , pp. 533
- Bowman, J.M.¹ Carter, S.² Huang, X.³

37
- 0033241715
- 0259-9791,. 10.1023/A:1019188517934
- H. Rabitz and O. F. Alis, J. Math. Chem. 0259-9791 25, 197 (1999). 10.1023/A:1019188517934
- (1999) J. Math. Chem. , vol.25 , pp. 197
- Rabitz, H.¹ Alis, O.F.²

38
- 0001538783
- 0021-9606,. 10.1063/1.471513
- A. Jäckle and H. -D. Meyer, J. Chem. Phys. 0021-9606 104, 7974 (1996). 10.1063/1.471513
- (1996) J. Chem. Phys. , vol.104 , pp. 7974
- Jäckle, A.¹ Meyer, H.-D.²

39
- 0000353862
- Product representation of potential energy surfaces. II
- DOI 10.1063/1.476977, PII S0021960698010344
- A. Jäckle and H. -D. Meyer, J. Chem. Phys. 0021-9606 109, 3772 (1998). 10.1063/1.476977 (Pubitemid 128678584)
- (1998) Journal of Chemical Physics , vol.109 , Issue.10 , pp. 3772-3779
- Jackle, A.¹ Meyer, H.-D.²

40
- 33749665411
- 0301-0104,. 10.1016/j.chemphys.2006.06.002
- H. -D. Meyer, F. Le Qúŕ, C. Ĺonard, and F. Gatti, Chem. Phys. 0301-0104 329, 179 (2006). 10.1016/j.chemphys.2006.06.002
- (2006) Chem. Phys. , vol.329 , pp. 179
- Meyer, H.-D.¹ Le Qúŕ, F.² Ĺonard, C.³ Gatti, F.⁴

41
- 57649243953
- 0021-9606,. 10.1063/1.3020716
- L. J. Doriol, F. Gatti, C. Iung, and H. -D. Meyer, J. Chem. Phys. 0021-9606 129, 224109 (2008). 10.1063/1.3020716
- (2008) J. Chem. Phys. , vol.129 , pp. 224109
- Doriol, L.J.¹ Gatti, F.² Iung, C.³ Meyer, H.-D.⁴

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