SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 432, Issue 2, 1998, Pages 139-151

Interpretation and accurate prediction of vibrational spectra - A modified ab initio scaled quantum mechanical approach

(2) Manogaran, S a Chakraborty, D a

a INDIAN INSTITUTE OF TECHNOLOGY KANPUR (India)

Author keywords

Ab initio frequencies; Force constants; Modified SQM approach; Vibrational spectra

Indexed keywords

EID: 0000839434 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)00046-3 Document Type: Article

Times cited : (16)

References (54)

1
- 0020843873
- P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, A. Vargha, J. Am. Chem. Soc. 105 (1983) 7037.
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 7037
- Pulay, P.¹ Fogarasi, G.² Pongor, G.³ Boggs, J.E.⁴ Vargha, A.⁵

2
- 33751499022
- L. Goodman, A.G. Ozkabak, S.N. Thakur, J. Phys. Chem. 95 (1991) 9044.
- (1991) J. Phys. Chem. , vol.95 , pp. 9044
- Goodman, L.¹ Ozkabak, A.G.² Thakur, S.N.³

3
- 84986437103
- K. Palmo, L.O. Pietila, S. Krimm, J. Comput. Chem. 12 (1991) 385.
- (1991) J. Comput. Chem. , vol.12 , pp. 385
- Palmo, K.¹ Pietila, L.O.² Krimm, S.³

4
- 0000877496
- R. Nakamura, K. Niachida, M. Oobatake, S. Hayashi, Mol. Phys. 64 (1988) 215.
- (1988) Mol. Phys. , vol.64 , pp. 215
- Nakamura, R.¹ Niachida, K.² Oobatake, M.³ Hayashi, S.⁴

5
- 36449002920
- J.S. Francisco, S.P. Sander, J. Chem. Phys. 102 (1995) 9615.
- (1995) J. Chem. Phys. , vol.102 , pp. 9615
- Francisco, J.S.¹ Sander, S.P.²

6
- 0021435215
- G. Pongor, P. Pulay, G. Fogarasi, J.E. Boggs, J. Am. Chem. Soc. 106 (1984) 2765.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 2765
- Pongor, G.¹ Pulay, P.² Fogarasi, G.³ Boggs, J.E.⁴

7
- 0005046535
- R.W. Williams, V.F. Kalasinsky, A.H. Lowrey, J. Mol. Struct.(Theochem) 281 (1993) 157.
- (1993) J. Mol. Struct.(Theochem) , vol.281 , pp. 157
- Williams, R.W.¹ Kalasinsky, V.F.² Lowrey, A.H.³

8
- 0003422324
- McGraw-Hill Book Company, New York, For perturbation results see
- E.B. Wilson Jr., J.C. Decius, P.C. Cross, Molecular Vibrations, The Theory of Infrared and Raman Vibrational Spectra, McGraw-Hill Book Company, New York, 1955. For perturbation results see p. 231.
- (1955) Molecular Vibrations, The Theory of Infrared and Raman Vibrational Spectra , pp. 231
- Wilson E.B., Jr.¹ Decius, J.C.² Cross, P.C.³

9
- 0042248696
- S. Toman, J. Pliva, J. Mol. Spectrosc. 21 (1966) 362.
- (1966) J. Mol. Spectrosc. , vol.21 , pp. 362
- Toman, S.¹ Pliva, J.²

10
- 0004308027
- QCPE 576. Indiana University, Bloomington, IN
- D.F. McIntosh, M.R. Peterson, General Vibrational Analysis System, QCPE 576. Indiana University, Bloomington, IN.
- General Vibrational Analysis System
- McIntosh, D.F.¹ Peterson, M.R.²

11
- 0010922186
- Gaussian Inc., Pittsburgh, PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman T. Keith. G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision C.2, Gaussian Inc., Pittsburgh, PA, 1995.
- (1995) Gaussian 94, Revision C.2
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Cioslowski, J.¹⁶ Stefanov, B.B.¹⁷ Nanayakkara, A.¹⁸ Challacombe, M.¹⁹ Peng, C.Y.²⁰ more..

12
- 84893169025
- M.W. Schmidt, K.K. Baldndge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
- (1993) J. Comput. Chem. , vol.14 , pp. 1347
- Schmidt, M.W.¹ Baldndge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.J.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

13
- 0042100474
- E.B. Wilson Jr. Phys. Rev. 45 (1934) 706.
- (1934) Phys. Rev. , vol.45 , pp. 706
- Wilson E.B., Jr.¹

14
- 0001050405
- F.A. Miller, B.L. Crawford Jr, J. Chem. Phys. 14 (1946) 282.
- (1946) J. Chem. Phys. , vol.14 , pp. 282
- Miller, F.A.¹ Crawford B.L., Jr.²

15
- 0000122013
- B.L. Crawford Jr, , F.A. Miller, J. Chem. Phys. 17 (1949) 249.
- (1949) J. Chem. Phys. , vol.17 , pp. 249
- Crawford B.L., Jr.¹ Miller, F.A.²

16
- 0042750087
- C.K. Ingold, W.R. Angus, C.R. Bailey, J.B. Hale, A.H. Leckie, L.G. Raisin, J.W. Thompson, J. Chem. Soc. (1936) 912.
- (1936) J. Chem. Soc. , pp. 912
- Ingold, C.K.¹ Angus, W.R.² Bailey, C.R.³ Hale, J.B.⁴ Leckie, A.H.⁵ Raisin, L.G.⁶ Thompson, J.W.⁷

17
- 0042248694
- C.K. Ingold, C.R. Bailey, A.P. Best, S.C. Carson, R.R. Gordon, J.B. Hale, N. Harzfeld, J.W. Hodden, H.G. Poole, I.H.P. Weldon, C.L. Wilson, J. Chem. Soc. (1946) 222.
- (1946) J. Chem. Soc. , pp. 222
- Ingold, C.K.¹ Bailey, C.R.² Best, A.P.³ Carson, S.C.⁴ Gordon, R.R.⁵ Hale, J.B.⁶ Harzfeld, N.⁷ Hodden, J.W.⁸ Poole, H.G.⁹ Weldon, I.H.P.¹⁰ Wilson, C.L.¹¹

18
- 0001401571
- D.H. Whiffen, Philos. Trans. R. Soc. London 248A (1955) 131.
- (1955) Philos. Trans. R. Soc. London , vol.248 A , pp. 131
- Whiffen, D.H.¹

19
- 0043251184
- A.C. Albrecht, J. Mol. Spectrosc. 5 (1960) 236.
- (1960) J. Mol. Spectrosc. , vol.5 , pp. 236
- Albrecht, A.C.¹

20
- 0001004695
- J.C. Duinker, I.M. Mills, Spectrochim. Acta 24A (1968) 417.
- (1968) Spectrochim. Acta , vol.24 A , pp. 417
- Duinker, J.C.¹ Mills, I.M.²

21
- 0009002902
- S. Brodersen, A. Langseth, Mat. Fys. Skr. Dan. Vid. Selsk. 1 (1959) 7.
- (1959) Mat. Fys. Skr. Dan. Vid. Selsk. , vol.1 , pp. 7
- Brodersen, S.¹ Langseth, A.²

22
- 0000941193
- J.H. Collomon, T.M. Dunn, I.M. Mills, Philos. Trans. R. Soc. London 259 (1966) 499.
- (1966) Philos. Trans. R. Soc. London , vol.259 , pp. 499
- Collomon, J.H.¹ Dunn, T.M.² Mills, I.M.³

23
- 0000189691
- J. Pliva, A.S. Pine, J. Mol. Spectrosc. 93 (1982) 209.
- (1982) J. Mol. Spectrosc. , vol.93 , pp. 209
- Pliva, J.¹ Pine, A.S.²

24
- 0010795033
- J. Pliva, A.S. Pine, J. Mol. Spectrosc. 107 (1987) 318.
- (1987) J. Mol. Spectrosc. , vol.107 , pp. 318
- Pliva, J.¹ Pine, A.S.²

25
- 0003173774
- J. Pliva, J.W.C. Johns, Can. J. Phys. 61 (1983) 269.
- (1983) Can. J. Phys. , vol.61 , pp. 269
- Pliva, J.¹ Johns, J.W.C.²

26
- 0000891458
- J. Pliva, A. Valentin, J. Chazelas, L. Henry, J. Mol. Spectrosc. 134 (1989) 220.
- (1989) J. Mol. Spectrosc. , vol.134 , pp. 220
- Pliva, J.¹ Valentin, A.² Chazelas, J.³ Henry, L.⁴

27
- 0041648331
- J. Pliva, J.W.C. Johns, L. Goodman, J. Mol. Spectrosc. 134 (1989) 227.
- (1989) J. Mol. Spectrosc. , vol.134 , pp. 227
- Pliva, J.¹ Johns, J.W.C.² Goodman, L.³

28
- 0000244788
- J. Pliva, J.W.C. Johns, L. Goodman, J. Mol. Spectrosc. 140 (1990) 214.
- (1990) J. Mol. Spectrosc. , vol.140 , pp. 214
- Pliva, J.¹ Johns, J.W.C.² Goodman, L.³

29
- 0043251183
- R.M. Hochstrasser, H.N. Sung, J.E. Wessel, J. Am. Chem. Soc. 95 (1973) 8179.
- (1973) J. Am. Chem. Soc. , vol.95 , pp. 8179
- Hochstrasser, R.M.¹ Sung, H.N.² Wessel, J.E.³

30
- 0001420293
- R.M. Hochstrasser, J.E. Wessel, H.N. Sung, J. Chem. Phys. 60 (1974) 317.
- (1974) J. Chem. Phys. , vol.60 , pp. 317
- Hochstrasser, R.M.¹ Wessel, J.E.² Sung, H.N.³

31
- 0000205637
- L. Wunsch, F. Metz, H.J. Neusser, E.W. Schiag, J. Chem. Phys. 66 (1977) 386.
- (1977) J. Chem. Phys. , vol.66 , pp. 386
- Wunsch, L.¹ Metz, F.² Neusser, H.J.³ Schiag, E.W.⁴

32
- 36549100082
- J.M. Berman, L. Goodman, J. Chem. Phys. 87 (1987) 1479.
- (1987) J. Chem. Phys. , vol.87 , pp. 1479
- Berman, J.M.¹ Goodman, L.²

33
- 15944395860
- P. Pulay, G. Fogarasi, F. Pang, J.E. Boggs, J. Am. Chem. Soc. 101 (1979) 2550.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 2550
- Pulay, P.¹ Fogarasi, G.² Pang, F.³ Boggs, J.E.⁴

34
- 33749360816
- P. Pulay, G. Fogarasi, J.E. Boggs, J. Chem. Phys. 74 (1981) 3999.
- (1981) J. Chem. Phys. , vol.74 , pp. 3999
- Pulay, P.¹ Fogarasi, G.² Boggs, J.E.³

35
- 0001362049
- H. Guo, M. Karplus, J. Chem. Phys. 89 (1988) 4235.
- (1988) J. Chem. Phys. , vol.89 , pp. 4235
- Guo, H.¹ Karplus, M.²

36
- 0000023714
- A.G. Ozkabak, L. Goodman, J. Chem. Phys. 87 (1987) 2564.
- (1987) J. Chem. Phys. , vol.87 , pp. 2564
- Ozkabak, A.G.¹ Goodman, L.²

37
- 0000764455
- K.K. Innes, J.P. Byrne, I.G. Ross, J. Mol. Spectrosc. 22 (1967) 125.
- (1967) J. Mol. Spectrosc. , vol.22 , pp. 125
- Innes, K.K.¹ Byrne, J.P.² Ross, I.G.³

38
- 0001000098
- J. Loisel, V. Lorenzelli, J. Mol. Struct. 1 (1967) 157.
- (1967) J. Mol. Struct. , vol.1 , pp. 157
- Loisel, J.¹ Lorenzelli, V.²

39
- 0000756382
- E. Castellucci, G. Shrana, E.D. Verderame, J. Chem. Phys. 51 (1969) 3762.
- (1969) J. Chem. Phys. , vol.51 , pp. 3762
- Castellucci, E.¹ Shrana, G.² Verderame, E.D.³

40
- 0000882128
- Y. Kakiuti, M. Akiyama, N. Saito, H. Saito, J. Mol. Spectrosc. 61 (1976) 164.
- (1976) J. Mol. Spectrosc. , vol.61 , pp. 164
- Kakiuti, Y.¹ Akiyama, M.² Saito, N.³ Saito, H.⁴

41
- 84986817188
- H.D. Stidham, D.P. DiLella, J. Raman Spectrosc. 8 (1979) 180.
- (1979) J. Raman Spectrosc. , vol.8 , pp. 180
- Stidham, H.D.¹ DiLella, D.P.²

42
- 84986847308
- D.P. DiLella, H.D. Stidham, J. Raman Spectrosc. 9 (1980) 90.
- (1980) J. Raman Spectrosc. , vol.9 , pp. 90
- DiLella, D.P.¹ Stidham, H.D.²

43
- 84986841316
- D.P. DiLella, J. Raman Spectrosc. 9 (1980) 239.
- (1980) J. Raman Spectrosc. , vol.9 , pp. 239
- DiLella, D.P.¹

44
- 84986860991
- H.D. Stidham, D.P. DiLella, J. Raman Spectrosc. 9 (1980) 247.
- (1980) J. Raman Spectrosc. , vol.9 , pp. 247
- Stidham, H.D.¹ DiLella, D.P.²

45
- 0002479459
- D.A. Long, F.S. Murfin, E.L. Thomas, Trans. Faraday. Soc. 59 (1963) 12.
- (1963) Trans. Faraday. Soc. , vol.59 , pp. 12
- Long, D.A.¹ Murfin, F.S.² Thomas, E.L.³

46
- 0000081911
- D.A. Long, E.L. Thomas, Trans. Faraday. Soc. 59 (1963) 783.
- (1963) Trans. Faraday. Soc. , vol.59 , pp. 783
- Long, D.A.¹ Thomas, E.L.²

47
- 0007634546
- L. Harsanyi, F. Kilar, J. Mol. Struct. 61 (1980) 141.
- (1980) J. Mol. Struct. , vol.61 , pp. 141
- Harsanyi, L.¹ Kilar, F.²

48
- 0000128259
- J.H.S. Green, D.J. Harrison, Spectrochim. Acta 32A (1976) 1265.
- (1976) Spectrochim. Acta , vol.32 A , pp. 1265
- Green, J.H.S.¹ Harrison, D.J.²

49
- 0042248693
- L.O. Pietila, B. Mannfors, K. Palmo, Spectrochim. Acta 44A (1988) 141.
- (1988) Spectrochim. Acta , vol.44 A , pp. 141
- Pietila, L.O.¹ Mannfors, B.² Palmo, K.³

50
- 0031237936
- D. Chakraborty, S. Manogaran, J. Phys. Chem. 101A (1997) 6964.
- (1997) J. Phys. Chem. , vol.101 A , pp. 6964
- Chakraborty, D.¹ Manogaran, S.²

51
- 85033882404
- under revision
- D. Chakraborty, S. Manogaran, Chem. Phys. Lett. (under revision).
- Chem. Phys. Lett.
- Chakraborty, D.¹ Manogaran, S.²

52
- 0041784397
- D. Chakraborty, S. Manogaran, J. Mol. Struct. (Theochem) 422 (1998) 13-24.
- (1998) J. Mol. Struct. (Theochem) , vol.422 , pp. 13-24
- Chakraborty, D.¹ Manogaran, S.²

53
- 0042786507
- D. Chakraborty, S. Manogaran, J. Mol. Struct. (Theochem) 429 (1998) 31-40.
- (1998) J. Mol. Struct. (Theochem) , vol.429 , pp. 31-40
- Chakraborty, D.¹ Manogaran, S.²

54
- 0000199571
- D. Chakraborty, R. Ambashta, S. Manogaran, J. Phys. Chem. 100 (1996) 13963.
- (1996) J. Phys. Chem. , vol.100 , pp. 13963
- Chakraborty, D.¹ Ambashta, R.² Manogaran, S.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.