Tozer

Tozer D J, Handy N C and Green W H 1997 Exchange-correiation functionais from ah initio eiectron densities Chem. Phys. Lett. 273 183... 

Tozer D J and Handy N C 1998 The deveiopment of new exchange-correiation functionais J. Chem. Phys. 108 2545... 

In this exercise, we will examine three alkali metal trifluorides M=K, Na and Cs (drawn from the same study by Tozer and Sosa as Example 6.6). The structure can take on one of two forms, based on the angles 0 and resulting structure is T-shaped (left drawing below) if 0 is significantly greater than distorted structure results (right) ... 

The experimental spectra are interpreted by Tozer and Sosa as follows In the Na compound, the structure is of the form NaF...F2, and it exhibits an absorption due to the complex at 455 cm, with a 460 splitting (this mode is denoted (Oj). For the other two, T-shaped compounds, the two highest frequencies resemble perturbed forms of the symmetric and asymmetric F-F-F stretching modes that we saw in the F3 anion, which we denote (O2 and (O3. The Cs compound exhibits the asymmetric F3 stretching ((O3) at 550 cm", while the K structure exhibits this vibration at 549 cm" along with a weak absorption at 467 cm". The latter may represent a weakly-active symmetric stretch ((03). 

Sclufi n Here are the results we obtained with the SVWN5, BLYP and B3LYP functionals, along with Tozer and Sosa s HP and MP2 results. All frequencies are scaled, and wt have limited our consideration to the frequencies of interest ... 

Rowland M, Tozer TN (1995) Clinical pharmacokinetics, concepts and applications. Baltimore, MD Williams Wilkins,... 

The distribution of a drug in the body is largely driven by its physicochemical properties and in part for some compounds by the contribution of transporter proteins [17]. By using the Oie-Tozer equation and estimates for ionization (pfCj). plasma protein binding (PPB) and lipophilicity (log quite robust predictions for the volume of distribution at steady state (Vdss), often within 2-fold of the observed value, can be made [18]. 

M. Rowland and T. Tozer, Clinical Pharmacokinetics, 3rd edn., Williams Wilkins, Media PA, 1995. 

Tozer and Handy empirically define far in terms of 4.7 times the Bragg-Slater radius of the corresponding... 

An obvious remedy to this situation is to use potentials that by construction exhibit the correct asymptotic behavior. Indeed, using the LB94 or the HCTH(AC) potentials yields significantly improved Rydberg excitation energies. As an instructive example, we quote the detailed study by Handy and Tozer, 1999, on the benzene molecule. These authors computed a number of singlet and triplet n->n valence and n —> n = 3 Rydberg excitations... 

Allen, M. J., Tozer, D. J., 2000, Kohn-Sham Calculations Using Hybrid Exchange-Correlation Functionals with Asymptotically Corrected Potentials , J. Chem. Phys., 113, 5185. 

Tozer, D. J., Handy, N. C., 1998, Improving Virtual Kohn-Sham Orbitals and Eigenvalues Apphcation to Excitation Energies and Static Polarizabilities , 7. Chem. Phys., 109, 10180. 

---