Density Functional Theory: A Useful Tool for the Study of Free Radicals
作者： Oscar N. Ventura , Martina Kieninger , Kenneth Irving
DOI: 10.1016/S0065-3276(08)60222-1
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摘要: Abstract The application of density functional theory (DFT) to the study structure and reactivity some molecules with unpaired electrons (radicals) performed by our group is presented. results describe LSD, gradient corrected hybrid DFT methods several small molecules. On average are as good highly-correlated post-Hartree-Fock methods, but still problems remain be solved
sci-hub.se 参考文章(87)
S. L. Belousov, Quantum Theory of Molecules and Solids ,(1951)
Jan K. Labanowski, Jan W. Andzelm, Density Functional Methods in Chemistry ,(1991)
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)
Christopher H. Becker, Piergiorgio Casavecchia, Peter W. Tiedemann, James J. Valentini, Yuan T. Lee, Study of the reaction dynamics of Li+HF, HCl by the crossed molecular beams method Journal of Chemical Physics. ,vol. 73, pp. 2833- 2850 ,(1980) , 10.1063/1.440453
A. D. Becke, M. R. Roussel, Exchange holes in inhomogeneous systems: A coordinate-space model Physical Review A. ,vol. 39, pp. 3761- 3767 ,(1989) , 10.1103/PHYSREVA.39.3761
Palle Pagsberg, Emil Ratajczak, Alfred Sillesen, Jerzy T. Jodkowski, Spectrokinetic studies of the gas-phase equilibrium F+O2⇌FO2 between 295 and 359 K Chemical Physics Letters. ,vol. 141, pp. 88- 94 ,(1987) , 10.1016/0009-2614(87)80097-0
Vincenzo Barone, Structure, epr parameters, and reactivity of organic free radicals from a density functional approach Theoretical Chemistry Accounts. ,vol. 91, pp. 113- 128 ,(1995) , 10.1007/BF01114980
Frank Jensen, A remarkable large effect of spin contamination on calculated vibrational frequencies Chemical Physics Letters. ,vol. 169, pp. 519- 528 ,(1990) , 10.1016/0009-2614(90)85641-O
H. J. Loesch, F. Stienkemeier, Steric effects in the state specific reaction Li+HF (v=1, j=1, m=0)→LiF+H Journal of Chemical Physics. ,vol. 98, pp. 9570- 9584 ,(1993) , 10.1063/1.464388
J. A. Montgomery, J. W. Ochterski, G. A. Petersson, A complete basis set model chemistry. IV. An improved atomic pair natural orbital method Journal of Chemical Physics. ,vol. 101, pp. 5900- 5909 ,(1994) , 10.1063/1.467306