Transition state theor

Valtazanos P and Ruedenberg K 1986 Bifurcations and transition states Theor. Chim. Acta 69 281... 

Valtazanos, P., Ruedenberg, K. Bifurcations and transition states. Theor. Chim. Acta 1986, 69, 281-307. 

Jensen, F. and Norrby, P.-O. 2003. Transition States from Empirical Force Fields , Theor. Chem. Acc., 109, 1. 

Garrett BC. Perspective on The transition state method. Theor Chem Acc 2000 103 200-204. 

A series of DFT calculations (5ee Molecular Orbital Theor on Rh(jj -C3Fl5)3 indicate that the ground-state structure has no symmetry. Calculated ionization energies agree well with values obtained from photoelectron spectra. The calculated potential-energy surface indicates the presence of three transition states, one of which involves an allyl ligand between the several minima that are found, and variable-temperature NMR measurements appear consistent with there being three distinct fluxional processes see Stability Constants their Determination)... 

Akilandeswari, L. and Vennvanalingam, P. 2007. Aromaticity pericyclic and pseudo-pericyclic transition states. Computational insights on lone pair induced modulation dnring the thermal rearrangement of 6-halopyrone. J. Theor. Comp. Chem. 6 233-243. 

There are three dipole allowed singlet states in the region of the second absorption band, IA2", 3E and 4Ef, all of which possess approximate 3d Rydberg character (Table 24). Experimental and calculated oscillator strength ( xp = 0.04,/theor 0.01 for all three states) differ, which could not be resolved. The principal transition of the third absorption has frequently been assigned to the transition 3e —> la/, but theoretical values for the energy of the state, for which the transition 3e 1 a is the primary contribution, are 2-3 eV high-... 

Zhao, Y Truhlar, D. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theor. Chem. Acc. 2008,120, 215-241. 

Several attempts have been made to include Rydberg states within the INDO/S scheme, but they have not proven generally useful. See for example, D. R. Salahub and C. Sandorfy, Theor. Chim. Acta, 20, 111 (1971). CNDO, INDO, and RCNDO-CI Calculations on the Electronic Spectra of Saturated Hydrocarbons. W. Haque, /. Chon. Phys., 67, 3629 (1977). Use of the RINDO Method in Spectroscopy. Molecular Rydberg S -S and T<-T Transitions. 

Bacon, A. D., Zemer, M. C. (1979). An intermediate neglect of differential overlap theory for transition metal complexes Fe, Co and Cu chlorides. Theor. Chim. Acta 53,21-54. Baird, N. C., Dewar, M. J. S. (1969). Ground states of a-bonded molecules. IV. The MINDO method and its apphcation to hydrocarbons. J. Chem. Phys. 50,1262-1275. Bal s, N. (1967). Formation of stable molecules within the statistical theory of atoms. Phys. Rev. 156,42 7. 

Table 27.1 Calculated values of critical temperature for transition into antiadia-batic state (Tc-theor) and experimental values of critical temperature for transition into superconducting state (Tc-exp)...

Y. Zhao and D. G. Truhlar, Theor. Chem. Acc., 120,215-241 (2008). The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals. 

Aullon G, Alvarez S (2009) Oxidation states, atomic charges and orbital populations in transition metal complexes. Theor Chem Acc 123 67-73... 

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