SCOPUS 정보 검색 플랫폼

Volumn 117, Issue 9, 2002, Pages 4126-4132

Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra

(2) Bouř, Petr a Keiderling, Timothy A b

a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY (Czech Republic)

b UNIVERSITY OF ILLINOIS AT CHICAGO (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHEMICAL BONDS; CHEMICAL RELAXATION; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; HARMONIC ANALYSIS; INFRARED RADIATION; NATURAL FREQUENCIES; OPTIMIZATION; PARAMETER ESTIMATION; POTENTIAL ENERGY; QUANTUM THEORY; RAMAN SCATTERING; SPECTROSCOPIC ANALYSIS;

COVALENT BONDS;

MOLECULAR PHYSICS;

EID: 0036733783 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1498468 Document Type: Article

Times cited : (123)

References (37)

1
- 0002146543
- edited by D. R. Yarkony (World Scientific, Singapore)
- (1995) Modern Electronic Structure Theory , pp. 459-500
- Schlegel, H.B.¹

2
- 0004161838
- Cambridge University Press, Cambridge
- (1992) Numerical Recipes
- Press, W.H.¹ Teukolsky, S.A.² Vetterling, W.T.³ Flannery, B.P.⁴

3
- 0000615669
- (1964) Comput. J. (UK) , vol.7 , pp. 149
- Fletcher, R.¹ Reeves, C.M.²

4
- 84986524957
- (1980) Chem. Phys. Lett. , vol.73 , pp. 393
- Pulay, P.¹

5
- 44349162071
- (1982) J. Comput. Chem. , vol.3 , pp. 556
- Pulay, P.¹

6
- 0000387235
- (1963) Comput. J. (UK) , vol.6 , pp. 163
- Fletcher, R.¹ Powell, M.J.D.²

7
- 0010307031
- Argonne National Lab. Report , vol.ANL-5900
- Davidon, W.¹

8
- 77958398767
- (1970) J. Inst. Math. Appl. , vol.6 , pp. 76
- Broyden, C.G.¹

9
- 0010353757
- (1970) Comput. J. (UK) , vol.13 , pp. 31
- Fletcher, R.¹

10
- 84966251980
- (1970) Math. Comput. , vol.24 , pp. 23
- Goldfarb, D.¹

11
- 84968497764
- (1970) Math. Comput. , vol.24 , pp. 647
- Shanno, D.F.¹

12
- 0003768769
- Wiley, Chichester
- (1981) Practical Methods of Optimization
- Fletcher, R.¹

13
- 0039047376
- (1985) J. Phys. Chem. , vol.89 , pp. 52
- Banerjee, A.¹ Adams, N.² Simons, J.³ Shepard, R.⁴

14
- 84987104278
- (1990) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.24 , pp. 263
- Simons, J.¹ Nichols, J.²

15
- 84986451380
- (1991) J. Comput. Chem. , vol.12 , pp. 606
- Baker, J.¹ Hehre, W.J.²

16
- 84990662848
- (1992) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.26 , pp. 243
- Schlegel, H.B.¹

17
- 0001630010
- (1993) J. Comput. Chem. , vol.14 , pp. 1085
- Baker, J.¹

18
- 15944395860
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 2550
- Pulay, P.¹ Fogarasi, G.² Pang, F.³ Boggs, J.E.⁴

19
- 36449004262
- (1992) J. Chem. Phys. , vol.96 , pp. 2856
- Pulay, P.¹ Fogarasi, G.²

20
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- (1998) GAUSSIAN 98 (Revision A.7)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

21
- 0034295238
- (2000) J. Chem. Phys. , vol.113 , pp. 6566
- Paizs, B.¹ Baker, J.² Suhai, S.³ Pulay, P.⁴

22
- 0000300941
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 9100
- Bouř, P.¹ Keiderling, T.A.²

23
- 0034682537
- (2000) Proc. Natl. Acad. Sci. U.S.A. , vol.97 , Issue.15 , pp. 8318
- Silva, R.A.G.D.¹ Kubelka, J.² Bouř, P.³ Decatur, S.M.⁴ Keiderling, T.A.⁵

24
- 84988112826
- (1987) J. Comput. Chem. , vol.8 , pp. 563
- Baker, J.¹

25
- 84988122931
- (1986) J. Comput. Chem. , vol.7 , pp. 385
- Baker, J.¹

26
- 36749114393
- (1981) J. Chem. Phys. , vol.75 , pp. 2800
- Cerjan, Ch.J.¹ Miller, W.H.²

27
- 2442481958
- (1996) J. Comput. Chem. , vol.17 , pp. 49
- Peng, C.¹ Ayala, P.Y.² Schlegel, H.B.³ Frisch, M.J.⁴

28
- 0004042439
- Academia, Prague
- (1982) Molecular Vibration-Rotational Spectra
- Papoušek, D.¹ Aliev, M.R.²

29
- 84986439201
- (1982) J. Comput. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

30
- 0038424321
- (1998) J. Phys. Chem. B , vol.102 , pp. 9725
- Pappu, R.V.¹ Hart, R.K.² Ponder, J.W.³

31
- 0035128009
- (2001) J. Phys. Chem. A , vol.105 , pp. 238
- Acosta, A.D.¹ Baker, J.² Cordes, W.³ Pulay, P.⁴

32
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.¹

33
- 33645898818
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

34
- 0010353845
- edited by J. C. Merlin (Kluwer Academic, Dordrecht)
- (1995) Spectroscopy of Biological Molecules , pp. 321-322
- Huang, Z.¹ Wang, L.² Keiderling, T.A.³

35
- 33845377546
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 7793
- Lybrand, T.P.¹ Ghosh, I.² McCammon, J.A.³

36
- 0029011701
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 5179
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³

37
- 84987100611
- (1979) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.13 , pp. 225
- Pople, J.A.¹ Krishnan, R.² Schlegel, H.B.³ Binkley, J.S.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.