SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 633, Issue 2-3, 2003, Pages 247-255

IR and Raman intensities in vibrational spectra from direct ab initio molecular dynamics: D2O as an illustration

(2) Aida, Misako a Dupuis, Michel b

a HIROSHIMA UNIVERSITY (Japan)

b PACIFIC NORTHWEST NATIONAL LABORATORY (United States)

Author keywords

Ab initio; Anharmonic; Auto correlation functions; Direct molecular dynamics; Harmonic; Infrared and Raman spectrum

Indexed keywords

DEUTERIUM OXIDE;

AB INITIO CALCULATION; ARTICLE; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; RAMAN SPECTROMETRY;

EID: 0041969998 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(03)00280-X Document Type: Article

Times cited : (18)

References (47)

1
- 5344236984
- D.M. Bishop, B. Kirtman, H.A. Kurtz, J.E. Rice, J. Chem. Phys. 98 (1993) 8024.
- (1993) J. Chem. Phys. , vol.98 , pp. 8024
- Bishop, D.M.¹ Kirtman, B.² Kurtz, H.A.³ Rice, J.E.⁴

2
- 0040737033
- D.M. Bishop, Adv. Quant. Chem. 25 (1994) 1.
- (1994) Adv. Quant. Chem. , vol.25 , pp. 1
- Bishop, D.M.¹

3
- 0029307493
- D.M. Bishop, J. Pipin, B. Kirtman, J. Chem. Phys. 102 (1995) 6778.
- (1995) J. Chem. Phys. , vol.102 , pp. 6778
- Bishop, D.M.¹ Pipin, J.² Kirtman, B.³

4
- 0000032412
- D.M. Bishop, M. Hasan, B. Kirtman, J. Chem. Phys. 103 (1995) 4157.
- (1995) J. Chem. Phys. , vol.103 , pp. 4157
- Bishop, D.M.¹ Hasan, M.² Kirtman, B.³

5
- 0001559870
- D.M. Bishop, E.K. Dalskov, J. Chem. Phys. 104 (1996) 1004.
- (1996) J. Chem. Phys. , vol.104 , pp. 1004
- Bishop, D.M.¹ Dalskov, E.K.²

6
- 0001218693
- D.M. Bishop, S.P.A. Sauer, J. Chem. Phys. 107 (1997) 8502.
- (1997) J. Chem. Phys. , vol.107 , pp. 8502
- Bishop, D.M.¹ Sauer, S.P.A.²

7
- 0001051701
- D.M. Bishop, J.M. Luis, B. Kirtman, J. Chem. Phys. 108 (1998) 10013.
- (1998) J. Chem. Phys. , vol.108 , pp. 10013
- Bishop, D.M.¹ Luis, J.M.² Kirtman, B.³

8
- 0001213992
- B. Kirtman, J.M. Luis, D.M. Bishop, J. Chem. Phys. 108 (1998) 10008.
- (1998) J. Chem. Phys. , vol.108 , pp. 10008
- Kirtman, B.¹ Luis, J.M.² Bishop, D.M.³

9
- 54649084336
- D.M. Bishop, Adv. Chem. Phys. 104 (1998) 1.
- (1998) Adv. Chem. Phys. , vol.104 , pp. 1
- Bishop, D.M.¹

10
- 0001008041
- D.M. Bishop, B. Kirtman, J. Chem. Phys. 109 (1998) 9674.
- (1998) J. Chem. Phys. , vol.109 , pp. 9674
- Bishop, D.M.¹ Kirtman, B.²

11
- 0000145227
- D.M. Bishop, P. Norman, J. Chem. Phys. 111 (1999) 3042.
- (1999) J. Chem. Phys. , vol.111 , pp. 3042
- Bishop, D.M.¹ Norman, P.²

12
- 84931507903
- P. Pulay, Mol. Phys. 17 (1969) 197.
- (1969) Mol. Phys. , vol.17 , pp. 197
- Pulay, P.¹

13
- 0011740672
- NATO ASI Series # C166
- P. Jorgensen, J. Simon (Eds.), Geometrical Derivatives of Energy Surfaces and Molecular Properties, NATO ASI Series # C166, 1986.
- (1986) Geometrical Derivatives of Energy Surfaces and Molecular Properties
- Jorgensen, P.¹ Simon, J.²

14
- 0042660234
- B.A. Hess, L.J. Schaad, P.L. Polavarapu, J. Am. Chem. Soc. 106 (1984) 4348.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 4348
- Hess, B.A.¹ Schaad, L.J.² Polavarapu, P.L.³

15
- 0001404122
- G. Fogarasi, P. Pulay, Annu. Rev. Phys. Chem. 35 (1984) 191.
- (1984) Annu. Rev. Phys. Chem. , vol.35 , pp. 191
- Fogarasi, G.¹ Pulay, P.²

16
- 0000865046
- L.J. Schaad, C.S. Ewig, B.A. Hess, D. Michalska, J. Chem. Phys. 83 (1985) 5348.
- (1985) J. Chem. Phys. , vol.83 , pp. 5348
- Schaad, L.J.¹ Ewig, C.S.² Hess, B.A.³ Michalska, D.⁴

17
- 0041139000
- G. Fogarasi, P. Pulay, J. Mol. Struct. 141 (1986) 145.
- (1986) J. Mol. Struct. , vol.141 , pp. 145
- Fogarasi, G.¹ Pulay, P.²

18
- 11644290052
- B.A. Hess, L.J. Schaad, P. Carksy, R. Zahradnik, Chem. Rev. 86 (1986) 709.
- (1986) Chem. Rev. , vol.86 , pp. 709
- Hess, B.A.¹ Schaad, L.J.² Carksy, P.³ Zahradnik, R.⁴

19
- 0004636939
- P. Pulay, G. Fogarasi, X.F. Zhou, P.W. Taylor, Vib. Spectrosc. 1 (1990) 159.
- (1990) Vib. Spectrosc. , vol.1 , pp. 159
- Pulay, P.¹ Fogarasi, G.² Zhou, X.F.³ Taylor, P.W.⁴

20
- 0001523709
- G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 14572.
- (1995) J. Phys. Chem. , vol.99 , pp. 14572
- Rauhut, G.¹ Pulay, P.²

21
- 0032003674
- J. Baker, A.A. Jarzecki, P. Pulay, J. Phys. Chem. A 102 (1998) 1412.
- (1998) J. Phys. Chem. A , vol.102 , pp. 1412
- Baker, J.¹ Jarzecki, A.A.² Pulay, P.³

22
- 0347639180
- A. Komornicki, J.W. McIver Jr., J. Chem. Phys. 70 (1979) 2014.
- (1979) J. Chem. Phys. , vol.70 , pp. 2014
- Komornicki, A.¹ McIver J.W., Jr.²

23
- 4243606192
- R. Car, M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471.
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

24
- 34548415783
- D.W. Noid, M.L. Koszykowski, R.A. Marcus, J. Chem. Phys. 67 (1977) 404.
- (1977) J. Chem. Phys. , vol.67 , pp. 404
- Noid, D.W.¹ Koszykowski, M.L.² Marcus, R.A.³

25
- 9144274435
- P.H. Berens, K.R. Wilson, J. Chem. Phys. 74 (1981) 4872.
- (1981) J. Chem. Phys. , vol.74 , pp. 4872
- Berens, P.H.¹ Wilson, K.R.²

26
- 36749120091
- D.R. Fredkin, A. Komornicki, S.R. White, K.R. Wilson, J. Chem. Phys. 78 (1983) 7077.
- (1983) J. Chem. Phys. , vol.78 , pp. 7077
- Fredkin, D.R.¹ Komornicki, A.² White, S.R.³ Wilson, K.R.⁴

27
- 0002559299
- M.A. Ricci, G. Ruocco, M. Sampoli, Mol. Phys. 67 (1989) 19.
- (1989) Mol. Phys. , vol.67 , pp. 19
- Ricci, M.A.¹ Ruocco, G.² Sampoli, M.³

28
- 9144247871
- B. Guillot, J. Chem. Phys. 95 (1991) 1543.
- (1991) J. Chem. Phys. , vol.95 , pp. 1543
- Guillot, B.¹

29
- 0000491838
- V. Termath, J. Sauer, Molc. Phys. 91 (1997) 963.
- (1997) Molc. Phys. , vol.91 , pp. 963
- Termath, V.¹ Sauer, J.²

30
- 36449000904
- W.B. Bosma, L.E. Fried, S. Mukamel, J. Chem. Phys. 98 (1998) 4413.
- (1998) J. Chem. Phys. , vol.98 , pp. 4413
- Bosma, W.B.¹ Fried, L.E.² Mukamel, S.³

31
- 0032484774
- A.J.R. da Silva, J,W. Pang, E.A. Carter, D. Neuhauser, J. Phys. Chem. A 102 (1998) 881.
- (1998) J. Phys. Chem. A , vol.102 , pp. 881
- Da Silva, A.J.R.¹ Pang, J.W.² Carter, E.A.³ Neuhauser, D.⁴

32
- 0035977636
- R.L. Hayes, E. Fattal, N. Govind, E.A. Carter, J. Am. Chem. Soc. 123 (2001) 641.
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 641
- Hayes, R.L.¹ Fattal, E.² Govind, N.³ Carter, E.A.⁴

33
- 0342936427
- M.V. Vener, O. Kuhn, J. Sauer, J. Chem. Phys. 114 (2001) 240.
- (2001) J. Chem. Phys. , vol.114 , pp. 240
- Vener, M.V.¹ Kuhn, O.² Sauer, J.³

34
- 0035130049
- P. Bornhauser, D. Bougeard, J. Phys. Chem. B 105 (2001) 36.
- (2001) J. Phys. Chem. B , vol.105 , pp. 36
- Bornhauser, P.¹ Bougeard, D.²

35
- 0037039513
- J. Kim, U.W. Schmitt, J.A. Gruetzmacher, G.A. Voth, N.E. Scherer, J. Chem. Phys. 116 (2002) 737.
- (2002) J. Chem. Phys. , vol.116 , pp. 737
- Kim, J.¹ Schmitt, U.W.² Gruetzmacher, J.A.³ Voth, G.A.⁴ Scherer, N.E.⁵

36
- 0003451443
- Oxford University Press, Oxford, See refs. [32,33] for applications of ab initio MD
- M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, 1987, See refs. [32,33] for applications of ab initio MD. Also S.A. Maluendes, M. Dupuis, Int. J. Quant. Chem., 42, 1992, pp. 1327. M. Aida, H. Yamataka, M. Dupuis, Chem. Phys. Lett., 292, 1998, pp. 474. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 300, 1999, pp. 583. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 353, 2002, pp. 310.
- (1987) Computer Simulations of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

37
- 0001286962
- M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, 1987, See refs. [32,33] for applications of ab initio MD. Also S.A. Maluendes, M. Dupuis, Int. J. Quant. Chem., 42, 1992, pp. 1327. M. Aida, H. Yamataka, M. Dupuis, Chem. Phys. Lett., 292, 1998, pp. 474. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 300, 1999, pp. 583. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 353, 2002, pp. 310.
- (1992) Int. J. Quant. Chem. , vol.42 , pp. 1327
- Maluendes, S.A.¹ Dupuis, M.²

38
- 0012867508
- M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, 1987, See refs. [32,33] for applications of ab initio MD. Also S.A. Maluendes, M. Dupuis, Int. J. Quant. Chem., 42, 1992, pp. 1327. M. Aida, H. Yamataka, M. Dupuis, Chem. Phys. Lett., 292, 1998, pp. 474. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 300, 1999, pp. 583. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 353, 2002, pp. 310.
- (1998) Chem. Phys. Lett. , vol.292 , pp. 474
- Aida, M.¹ Yamataka, H.² Dupuis, M.³

39
- 0000248299
- M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, 1987, See refs. [32,33] for applications of ab initio MD. Also S.A. Maluendes, M. Dupuis, Int. J. Quant. Chem., 42, 1992, pp. 1327. M. Aida, H. Yamataka, M. Dupuis, Chem. Phys. Lett., 292, 1998, pp. 474. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 300, 1999, pp. 583. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 353, 2002, pp. 310.
- (1999) Chem. Phys. Lett. , vol.300 , pp. 583
- Yamataka, H.¹ Aida, M.² Dupuis, M.³

40
- 0037133102
- M.P. Allen, D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, 1987, See refs. [32,33] for applications of ab initio MD. Also S.A. Maluendes, M. Dupuis, Int. J. Quant. Chem., 42, 1992, pp. 1327. M. Aida, H. Yamataka, M. Dupuis, Chem. Phys. Lett., 292, 1998, pp. 474. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 300, 1999, pp. 583. H. Yamataka, M. Aida, M. Dupuis, Chem. Phys. Lett., 353, 2002, pp. 310.
- (2002) Chem. Phys. Lett. , vol.353 , pp. 310
- Yamataka, H.¹ Aida, M.² Dupuis, M.³

41
- 0036016603
- S.M. Hu, O.N. Ulinekov, E.S. Bekhtereva, G.A. Onopenko, S.G. He, H. Lin, J.X. Cheng, Q.S. Zhu, J. Mol. Spectrosc. 212 (2002) 89.
- (2002) J. Mol. Spectrosc. , vol.212 , pp. 89
- Hu, S.M.¹ Ulinekov, O.N.² Bekhtereva, E.S.³ Onopenko, G.A.⁴ He, S.G.⁵ Lin, H.⁶ Cheng, J.X.⁷ Zhu, Q.S.⁸

42
- 0004003691
- McGraw-Hill, New York
- E.B. Wilson, J.C. Decius, P.C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
- (1955) Molecular Vibrations
- Wilson, E.B.¹ Decius, J.C.² Cross, P.C.³

43
- 6944251055
- C. Moller, M.S. Plesset, Phys. Rev. 46 (1934) 618.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Moller, C.¹ Plesset, M.S.²

44
- 33746614482
- T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007.
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning T.H., Jr.¹

45
- 4143095330
- R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796.
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning T.H., Jr.² Harrison, R.J.³

46
- 0042159283
- based on HONDO-95 available from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana, USA
- M. Dupuis, A. Marquez, E.R. Davidson, HONDO-2002, based on HONDO-95 available from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana, USA.
- HONDO-2002
- Dupuis, M.¹ Marquez, A.² Davidson, E.R.³

47
- 85031078566
- note
- For consistency molecular dipole moments and polarizability tensors ought to have been calculated at the same level of electronic structure theory. However analytical MP2 dipoles and polarizabilities are not available in HONDO. For this reason we used the HF/aug-cc-pVDZ dipoles and polarizability tensors. As a result the calculated intensities are not as accurate as the density of states.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.