Computation Vibration Spectroscopy as a Tool for Investigation of Complicated Systems
DOI:
https://doi.org/10.18321/ectj607Abstract
Short overview for the computation vibration spectroscopy methodology has been done. The main features of the used methods to compute parameters for complete vibration spectra, including inelastic neutron spectroscopy, infrared and Raman, has been described, too. Matrix method to solve inverted vibration problem, its limitation and modifications are discussed. All these algorithms are implemented into software called ''COSPECO''.
References
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(4). M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. AM1: A New General Purpose Quantum Mechanical Molecular Model. J. Am. Chem. Soc., 1985 v. 107, p. 3902-3909.
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(6). A.T. Pilipenko, V.A. Zayetz, V.D. Khavryutchenko, E.R. Falendysh. Program for method MNDO/H with analytical evaluation of first derivatives and vibration spectra calculation. Z. Stukt. Khimii (in Russian), J. Struct.Chem., 28:5, 155 (1987).
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(9). V. Khavryutchenko, E.F. Sheka, V.A. Zayetz. Computer Modeling of Assembly of Atoms in an Electric Field., Int. J. Quant. Chem. 1996, Vol. 57, No 4, p. 741-755.
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(11). Julian D. Gale. Semi-empirical methods as a tool in solid-state chemistry. Faraday Discuss., 106: 219. (1997).
(12). J.J.P. Stewart. A practical method for modeling solids using semiempirical methods. Journal of Molecular Structure, 556:1-3, 59 (2000).
(13). V. Khavryutchenko, E.A. Nikitina, T.A. Golubina, A.I. Malkin, V.S. Yushchenko, E.F. Sheka., Computational Investigation of the Influence of the Environment on Mechanical Properties of Solids. Int. J. Quant. Chem.: Quantum Chemistry Symp. 29:, 161 (1995).
(14). Henry A. Kurtz, James J. P. Stewart and Kenneth M. Dieter. Calculation of the Nonlinear Optical Properties of Molecules, Journal of Computational Chemistry, 11:1, 82 (1990).
(15). Neugebauer J., Reiher M., Kind C., Hess B.A. Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. Journal of Computational Chemistry, 23:9, 895 (2002).
(16). Henry A. Kurtz. Semiempirical Calculation of the Hyperpolarizabilities of Polyenes. International Journal of Quantum Chemistry: Quantum Chemistry Symposium, 24:, 791 (1990).
(17). Andreas H. Goller, Stefan Erhardt and Ulrich-Walter Grummt. Limitations of the sum-overstates approach to second-order hyperpolarizabilities: para-nitroaniline and all-trans-1,3,5,7-octatetraene. Journal of Molecular Structure: THEOCHEM, 585:1-3, 143 (2002).
(18). Luca Del Freo and Anna Painelli. Anharmonicity and NLO responses: an exact diagonalization study. Chemical Physics Letters, 338:2-3, 208 (2001).
(19). Petr Bouf, Jennifer McCann and Hal Wieser. Vibrational Circular Dichroism Study of (—)- Sparteine. J. Phys. Chem. A, 101:50, 9783 (1997).
(20). L.A. Gribov, V.A. Dement'ev. Methods and algorithms of computations in the theory of vibration spectra of molecules. Moscow, ''Nauka'', 1981, 356 p.
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(22). V. Khavrtyutchenko, J. Garapon, B. Poumellec. Structure of silica glasses: approach to CVD. Modelling Simul. Mater. Sci. Eng., 9:, 465 (2001).
(23). I.H. Williams. Force-constant computation in cartesian coordinates elimination of translational and rotational contributions. J. of Mol. Struct., :3-4, 275 (1984).
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(26). G.C.Koptev, Yu.A.Pentin. – Calculation of molecular vibrations. Moscow, ''MGU'', 1977, 212 p. (in Russian).
(27). V. Kochikov, G.M. Kuramshina, Yu.A. Pentin, A.G. Yagola. The stable method for the force field calculation of the polyatomic molecules in internal depended coordinates. Theor. i experim. Khimia. (Theor and experimental chemistry. in Russian), 20:1, 69 (1984).
(28). G.M. Kuramshina, Yu.A. Pentin. Vibration spectra simulation using stable numerical methods. Z. Phis. Khimii (J. Phys. Chem. in Russian), 67:1, 105 (1993).
(29). P. Lankaster. Theory of matrices. Academic Press, 1969, russian translation, Moscow, ''Nauka'', 1982, 272 p.
(30). Peter Pulay and Geza Fogarasi. Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information. J. Chem.Phys., 74:7, 3999 (1981).
(31). Mokrane A., Friant-Michel P., Cartier A., Rivail JL. Scaled semiempirical method for the calculation of vibrational spectra. Molecular vibrational frequencies of monosaccharides and disaccharides by PM3 method. J. Mol. Struct. (Theochem), 395:, 71 (1997).
(32). Yurii N. Panchenko. Methods of scaling quantum mechanical molecular force fields. Journal of Molecular Structure, 410-411:, 327 (1997).
(33). Geza Fogarasi. Recent developments in the method of SQM force fields with application to 1-methyladenine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 53:8, 1211 (1997).
(34). I.I. Gurevich, L.V. Tarasov. Low energy neutron physics. Moscow, ''Nauka'', 1965, 608 p.
(35). N. Zotov, I. Ebbsjo, D. Timpel, H. Keppler. Calculation of Raman spectra and vibrational properties of silicate glasses: Comparison between Na2Si4O9 and SiO2 glasses. Phys. Rev. B, 60:9, 6383 (1999).
(2). T. Clark, A Handbook of Computational Chemistry, Wiley, New York, 1985, russian translation, Moscow, ''Mir'', 1990, 384 p.
(3). Michael J.S. Dewar, Walter Thiel. Ground states of molecules. 38. The MNDO method. Approximations and parameters. J. Am. Chem. Soc., 99: 15, 4899 (1977).
(4). M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. AM1: A New General Purpose Quantum Mechanical Molecular Model. J. Am. Chem. Soc., 1985 v. 107, p. 3902-3909.
(5). James J. P. Stewart. Optimization of Parameters for Semiempirical Methods II. Applications, J. Comp. Chemistry, 10:2, 221 (1989).
(6). A.T. Pilipenko, V.A. Zayetz, V.D. Khavryutchenko, E.R. Falendysh. Program for method MNDO/H with analytical evaluation of first derivatives and vibration spectra calculation. Z. Stukt. Khimii (in Russian), J. Struct.Chem., 28:5, 155 (1987).
(7). E.F. Sheka, V.D. Khavryutchenko. Nanomaterials: reality and computational modelling. Nanostructured Materials, 6:5-8, 803 (1995).
(8). V. Khavryutchenko, E.F. Sheka. Dynamical Images of Nanoobjects. Phys. Low-Dim. Struct., 4/5, 99 (1995).
(9). V. Khavryutchenko, E.F. Sheka, V.A. Zayetz. Computer Modeling of Assembly of Atoms in an Electric Field., Int. J. Quant. Chem. 1996, Vol. 57, No 4, p. 741-755.
(10). T. Clark. Quo Vadis semiempirical MO-theory? Journal of Molecular Structure: THEOCHEM, 530:1-2, 1 (2000).
(11). Julian D. Gale. Semi-empirical methods as a tool in solid-state chemistry. Faraday Discuss., 106: 219. (1997).
(12). J.J.P. Stewart. A practical method for modeling solids using semiempirical methods. Journal of Molecular Structure, 556:1-3, 59 (2000).
(13). V. Khavryutchenko, E.A. Nikitina, T.A. Golubina, A.I. Malkin, V.S. Yushchenko, E.F. Sheka., Computational Investigation of the Influence of the Environment on Mechanical Properties of Solids. Int. J. Quant. Chem.: Quantum Chemistry Symp. 29:, 161 (1995).
(14). Henry A. Kurtz, James J. P. Stewart and Kenneth M. Dieter. Calculation of the Nonlinear Optical Properties of Molecules, Journal of Computational Chemistry, 11:1, 82 (1990).
(15). Neugebauer J., Reiher M., Kind C., Hess B.A. Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. Journal of Computational Chemistry, 23:9, 895 (2002).
(16). Henry A. Kurtz. Semiempirical Calculation of the Hyperpolarizabilities of Polyenes. International Journal of Quantum Chemistry: Quantum Chemistry Symposium, 24:, 791 (1990).
(17). Andreas H. Goller, Stefan Erhardt and Ulrich-Walter Grummt. Limitations of the sum-overstates approach to second-order hyperpolarizabilities: para-nitroaniline and all-trans-1,3,5,7-octatetraene. Journal of Molecular Structure: THEOCHEM, 585:1-3, 143 (2002).
(18). Luca Del Freo and Anna Painelli. Anharmonicity and NLO responses: an exact diagonalization study. Chemical Physics Letters, 338:2-3, 208 (2001).
(19). Petr Bouf, Jennifer McCann and Hal Wieser. Vibrational Circular Dichroism Study of (—)- Sparteine. J. Phys. Chem. A, 101:50, 9783 (1997).
(20). L.A. Gribov, V.A. Dement'ev. Methods and algorithms of computations in the theory of vibration spectra of molecules. Moscow, ''Nauka'', 1981, 356 p.
(21). Paul C. Painter, Michael M. Coleman, Jack L. Koenig. The theory of vibrational spectroscopy and its application to polymeric materials. A Wiley-Interscience Publication, 1982, russian translation, Moscow, ''Mir'', 1986, 580 p.
(22). V. Khavrtyutchenko, J. Garapon, B. Poumellec. Structure of silica glasses: approach to CVD. Modelling Simul. Mater. Sci. Eng., 9:, 465 (2001).
(23). I.H. Williams. Force-constant computation in cartesian coordinates elimination of translational and rotational contributions. J. of Mol. Struct., :3-4, 275 (1984).
(24). L.A. Gribov. Introduction to molecular spectroscopy. Moscow, ''Nauka'', 1976, 400 p. (in Russian).
(25). L.A. Gribov, V.A. Dementiev. Methods and algorithms for computations in the theory of vibration spectra of molecules. Moscow, ''Nauka'', 1981, 356 p. (in Russian).
(26). G.C.Koptev, Yu.A.Pentin. – Calculation of molecular vibrations. Moscow, ''MGU'', 1977, 212 p. (in Russian).
(27). V. Kochikov, G.M. Kuramshina, Yu.A. Pentin, A.G. Yagola. The stable method for the force field calculation of the polyatomic molecules in internal depended coordinates. Theor. i experim. Khimia. (Theor and experimental chemistry. in Russian), 20:1, 69 (1984).
(28). G.M. Kuramshina, Yu.A. Pentin. Vibration spectra simulation using stable numerical methods. Z. Phis. Khimii (J. Phys. Chem. in Russian), 67:1, 105 (1993).
(29). P. Lankaster. Theory of matrices. Academic Press, 1969, russian translation, Moscow, ''Nauka'', 1982, 272 p.
(30). Peter Pulay and Geza Fogarasi. Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information. J. Chem.Phys., 74:7, 3999 (1981).
(31). Mokrane A., Friant-Michel P., Cartier A., Rivail JL. Scaled semiempirical method for the calculation of vibrational spectra. Molecular vibrational frequencies of monosaccharides and disaccharides by PM3 method. J. Mol. Struct. (Theochem), 395:, 71 (1997).
(32). Yurii N. Panchenko. Methods of scaling quantum mechanical molecular force fields. Journal of Molecular Structure, 410-411:, 327 (1997).
(33). Geza Fogarasi. Recent developments in the method of SQM force fields with application to 1-methyladenine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 53:8, 1211 (1997).
(34). I.I. Gurevich, L.V. Tarasov. Low energy neutron physics. Moscow, ''Nauka'', 1965, 608 p.
(35). N. Zotov, I. Ebbsjo, D. Timpel, H. Keppler. Calculation of Raman spectra and vibrational properties of silicate glasses: Comparison between Na2Si4O9 and SiO2 glasses. Phys. Rev. B, 60:9, 6383 (1999).
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Published
2004-09-20
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Khavryutchenko, V. (2004). Computation Vibration Spectroscopy as a Tool for Investigation of Complicated Systems. Eurasian Chemico-Technological Journal, 6(3), 157–170. https://doi.org/10.18321/ectj607
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