Method for the evaluation of normal modes and molecular mechanics with reduced sets of force constants. 1. Principles and reliability test

Journal of Raman Spectroscopy

Volumn 30, Issue 1, 1999, Pages 3-28

  Unger, Esko ^a   Lipski, Robert J ^a   Dreybrodt, Wolfgang ^a   Schweitzer Stenner, Reinhard ^a  

^a UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; ATOMS; DESIGN FOR TESTABILITY; ETHANE; GROUP THEORY; PORPHYRINS;

DFT CALCULATION; FORCE CONSTANTS; FREE PARAMETERS; INTERNAL FORCES; MOLECULAR MECHANICS CALCULATIONS; NORMAL MODES; NOVEL METHODS; REDUCED SETS; RELIABILITY TEST; WAVE NUMBERS;

MOLECULES;

EID: 0002397910     PISSN: 03770486     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-4555(199901)30:1<3::AID-JRS340>3.0.CO;2-3     Document Type: Article

References (11)

1. R. Schweitzer-Stenner, Quart. Rev. Biophys. 22, 381 (1989).
2. K. M. Barkigia, L. Chantranupong, K. M. Smith and J. Fajer, J. Am. Chem. Soc. 110, 7566 (1988).
3. W. Jentzen, X. Z. Song and J. A. Shelnutt, J. Phys. Chem. B 101, 1684 (1997).
4. S. Krimm and J. Bandekar, Adv. Protein Chem. 38, 181 (1986).
5. J. A. Shelnutt, C. J. Medforth, M. D. Berber, K. M. Barkigia and K. M. Smith, J. Am. Chem. Soc. 113, 4077 (1991).
6. T. G. Spiro and T. C. Strekas, J. Am. Chem. Soc. 96, 338 (1974).
7. L. L Sheu, H. Knözinger and W. M. H. Sachtler, Catal. Lett. 2, 129 (1988).
8. E. B. Wilson, J. C. Decius and P. C. Cross, Molecular Vibrations. McGraw-Hill, New York (1955).
9. In the following, we use the general term ab initio calculation while we specifically refer to DFT methods if this is relevant for the argumentation.
10. C. E. Blom and C. Altona, Mol. Phys. 31, 1377 (1976).
11. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs and A. Vargha, J. Am. Chem. Soc. 105, 7037 (1983).