Statistical estimation of the accuracy of scale factor determinations for quantum-mechanical force fields of polyatomic molecules

Russian Journal of Physical Chemistry A

Volumn 77, Issue 7, 2003, Pages 1130-1133

  Krasnoshchekov, S V ^a   Tyulin, V I ^a   Stepanov, N F ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE DERIVATIVE; DEUTERIUM; FLUORINE DERIVATIVE;

ACCURACY; ALGORITHM; ARTICLE; CALCULATION; CONFIDENCE INTERVAL; DECOMPOSITION; FLUORINATION; FORCE; MOLECULAR DYNAMICS; QUANTUM MECHANICS; STATISTICAL ANALYSIS;

EID: 0042569079     PISSN: 00360244     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (11)

1. Pulay, P., Fogarasi, G., Pang, F., and Boggs, J.E., J. Am. Chem. Soc., 1979, vol. 101, p. 2550.
2. Krasnoshchekov, S.V., Abramenkov, A.V., and Panchenko, Yu.N., Vestn. Mosk. Univ., Ser. 2: Khim., 1985, vol. 26, p. 29.
3. Stepanov, N.F., Erlykina, M.E., and Filippov, G.G., Metody lineinoi algebry v fizicheskoi khimii (Methods of Linear Algebra in Physical Chemistry), Moscow: Mosk. Gos. Univ., 1976.
4. Forsythe, G.E., Malcolm, M.A., and Moler, C.B., Computer Methods for Mathematical Computations, Englewood Cliffs: Prentice-Hall, 1977. Translated under the title Mashinnye metody matematicheskikh vychislenii, Moscow: Mir, 1980.
5. Krasnoshchekov, S.V., Abramenkov, A.V., and Panchenko, Yu.N., Zh. Fiz. Khim., 1997, vol. 71, p. 497.
6. Craig, N.C. and Pranata, J., J. Chem. Phys., 1987, vol. 91, p. 1764.
7. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.C., Robb, M.A., Cheeseman, J.R., Keith, T., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defrees, D.J., Baker, J., Stewart, J.J.P., Head-Gordon, M., Gonzalez, C., and Pople, J.A., GAUSSIAN 94. Revision B. 3, Pittsburgh, PA: Gaussian, 1995.
8. De Mare, G.R., Krasnoshchekov, S.V., Panchenko, Yu.N., and Stepanov, N.F., Zh. Org. Khim., 1997, vol. 33, p. 860.
9. Baird, M.S., Spencer, K., Krasnoshchiokov, S.V., Panchenko, Yu.N., Stepanov, N.F., and De Mare, G.R., J. Phys. Chem. A, 1998, vol. 102, p. 2363.
10. Pupyshev, V.I., Stepanov, N.F., Krasnoshchiokov, S.V., De Mare, G.R., and Panchenko, Yu.N., J. Mol. Struct., 1996, vol. 376, p. 363.
11. Krasnoshchekov, C.B., Stepanov, N.F., and Panchenko, Yu.N., Zh. Strukt. Khim., 1998, vol. 39, p. 210.