A theoretical study of the spin-forbidden reaction Fe(CO)₄+CO → Fe(CO)₅

References

• Poliakoff , M and Turner , JJ . 1974 . J. Chem. Soc. Dalton Trans. , : 2276
   Google Scholar
• Beagley , B and Schmidling , DG . 1974 . J. Mol. Struct. , 22 : 466
   Web of Science ®Google Scholar
• Barton , TJ , Grinter , R , Thomson , AJ , Davies , B and Poliakoff , M . 1977 . J. Chem. Soc. Chem. Commun. , : 841
   Google Scholar
• Lewis , KE , Golden , DM and Smith , GP . 1984 . J. Am. Chem. Soc. , 106 : 3905
   Web of Science ®Google Scholar
• Seder , TA , Ouderkirk , AJ and Weitz , E . 1986 . J. Chem. Phys. , 85 : 1977
   Web of Science ®Google Scholar
• Ryther , RJ and Weitz , E . 1991 . J. Phys. Chem. , 95 : 9841
   Google Scholar
• Weitz , E . 1994 . J. Phys. Chem. , 98 : 11256
   Web of Science ®Google Scholar
• Daniel , C , Bénard , M , Dedieu , A , Wiest , R and Veillard , A . 1984 . J. Phys. Chem. , 88 : 4805 M.-C. Heitz, C. Ribbing, and C. Daniel, J. Chem. Phys. 106, 1421 (1997); C. Daniel, D. Guillaumont, C. Ribbing, and B. Minaev, J. Phys. Chem. A, 103, 5766 (1999); A. Dedieu, Chem. Rev. 100, 543 (2000)
   Google Scholar
• Barnes , LA , Rosi , M and Bauschlicher , CW Jr. 1991 . J. Chem. Phys. , 94 : 2031
   Google Scholar
• Persson , BJ , Roos , BO and Pierloot , K . 1994 . J. Chem. Phys. , 101 : 6810
   Web of Science ®Google Scholar
• Li , J , Schreckenbach , G and Ziegler , T . 1995 . J. Am. Chem. Soc. , 117 : 486
   Web of Science ®Google Scholar
• Ehlers , AW and Frenking , G . 1995 . Organometallics , 14 : 423
   Google Scholar
• Wang , W and Weitz , E . 1997 . J. Phys. Chem. A , 101 : 2358
   Google Scholar
• Decker , SA and Klobukowski , M . 1998 . J. Am. Chem. Soc. , 120 : 9342
   Google Scholar
• González-Blanco , O and Branchadell , V . 1999 . J. Chem. Phys. , 110 : 778
   Google Scholar
• Harvey , J . 2001 . Computational Organometallic Chemistry , Edited by: Cundari , TT . 291 New York, , Basel : Marcel Dekker .
   Google Scholar
• Harvey , J and Aschi , M . 2003 . Faraday Discuss. , 124 : 1
   Google Scholar
• Steinfeld , JI , Francisco , JS and Hase , WL . 1989 . Chemical Kinetics and Dynamics , Englewood Cliffs, NJ : Prentice-Hall . D. G. Truhlar, B. C. Garrett, and S. J. Klippenstein, J. Phys. Chem. 100, 12771 (1996)
   Google Scholar
• Pulay , P . 1977 . Applications of Electronic Structure Theory , Edited by: Schaefar III , HF . 153 New York : Plenum . H. B. Schlegel, Adv. Chem. Phys. 67, 249 (1987)
   Google Scholar
• Bearpark , MJ , Robb , MA and Schlegel , HB . 1994 . Chem. Phys. Lett. , 223 : 269 J. M. Anglada and J. M. Bofill, J. Comput. Chem. 18, 992 (1997)
   Web of Science ®Google Scholar
• Koga , N and Morokuma , K . 1985 . Chem. Phys. Lett. , 119 : 371 A. Farazdel and M. Dupuis, J. Comput. Chem. 12, 276 (1991); D. R. Yarkony, J. Phys. Chem. 97, 4407 (1993)
   Web of Science ®Google Scholar
• Hohenberg , P and Kohn , W . 1964 . Phys. Rev. B , 136 : 864 W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965); R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1988)
   Web of Science ®Google Scholar
• Andersson , K , Malmqvist , P-Å , Roos , BO , Sadlej , AJ and Wolinski , K . 1990 . J. Phys. Chem. , 94 : 5483 K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992)
   Web of Science ®Google Scholar
• Andersson , K and Roos , BO . 1992 . Chem. Phys. Lett. , 191 : 507
   Web of Science ®Google Scholar
• Roos , BO , Andersson , K , Fülscher , MP , Malmqvist , P.-Å and Serrano-Andrés , L . 1996 . Adv. Chem. Phys. , 93 : 219
   Web of Science ®Google Scholar
• Douglas , M and Kroll , NM . 1974 . Ann. Phys. , 82 : 89 B. A. Hess, Phys. Rev. A 33, 3742 (1986); G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989)
   Web of Science ®Google Scholar
• Roos , BO and Widmark , P-O . 2005 . J. Phys. Chem. A. , 109 : 6575 Ibid. 108, 2851 (2004)
   PubMed Web of Science ®Google Scholar
• Pierloot , K . 2001 . Computational Organometallic Chemistry , Edited by: Cundari , TT . 123 New York, , Basel : Marcel Dekker .
   Google Scholar
• Roos , BO and Andersson , K . 1995 . Chem. Phys. Lett. , 245 : 215
   Web of Science ®Google Scholar
• Banerjee , A , Adams , N , Simons , J and Shepard , R . 1985 . J. Phys. Chem. , 89 : 52
   Web of Science ®Google Scholar
• Baker , J . 1986 . J. Comput. Chem. , 7 : 385 Y. G. Khait, and Y. V. Puzanov, J. Mol. Struct. (Theochem) 398–399, 101 (1997); F. Eckert, P. Pulay, and H.-J. Werner, J. Comp. Chem. 18, 1473 (1997); E. Besalú and J. M. Bofill, Theor. Chem. Acc. 100, 265 (1998)
   Web of Science ®Google Scholar
• Lootsma , FA . 1972 . Numerical Methods for Non-linear Optimization , New York : Academic Press . R. Fletcher, Practical Methods of Optimization (Wiley, Chichester, 1981); P. E. Gill, W. Murray, and M. H. Wright, Practical Optimization (Academic Press, New York, 1981)
   Google Scholar
• Karlström , G , Lindh , R , Malmqvist , P.-Å , Roos , BO , Ryde , U , Veryazov , V , Widmark , P-O , Cossi , M , Schimmelpfennig , B , Neogrady , P and Seijo , L . 2003 . Computational Material Science , 28 : 222
   Web of Science ®Google Scholar