On profinite completions and canonical extensions

We show that if a variety V of monotone lattice expansions is finitely generated, then profinite completions agree with canonical extensions on V. The converse holds for varieties of finite type. This paper is dedicated to Walter Taylor. Received May 14, 2005; accepted in final form September 8, 2005.     

The free orthomodular lattice on countably many generators is a subalgebra of the free orthomodular lattice on three generators

We show every at most countable orthomodular lattice is a subalgebra of one generated by three elements. As a corollary we obtain that the free orthomodular lattice on countably many generators is a subalgebra of the free orthomodular lattice on three generators. This answers a question raised by Bruns in 1976 [2] and listed as Problem 15 in Kalmbach's book on orthomodular lattices [6]. Received April 12, 2001; accepted in final form May 6, 2002.     

Comparison of density functionals for the study of the high spin low spin gap in Fe(III) spin crossover complexes

A detailed investigation of the accuracy of different quantum mechanical methods for the study of iron(III) spin crossover complexes is presented. The energy spin state gap between the high and low spin states; ΔE (HS‐LS) of nine iron(III) quinolylsalicylaldiminate complexes were calculated with nine different DFT functionals, then compared. DFT functionals: B3LYP, B3LYP‐D3, B3LYP*, BH&HLYP, BP86, OLYP, OPBE, M06L, and TPSSh were tested with six basis sets: 3‐21G*, dgdzvp, 6‐31G**, cc‐pVDZ, Def2TZVP, and cc‐pVTZ. The cations from the X‐ray crystal structures of [Fe(qsal‐OMe)₂]Cl·MeCN·H₂O, [Fe(qsal‐OMe)₂]Cl·2MeOH·0.5H₂O, [Fe(qsal‐OMe)₂]BF₄·MeOH, [Fe(qsal‐OMe)₂]NCS·CH₂Cl₂, [Fe(qsal‐F)₂]NCS, [Fe(qsal‐Cl)₂]NCS·MeOH, [Fe(qsal‐Br)₂]NCS·MeOH, [Fe(qsal‐I)₂]OTf·MeOH, and [Fe(qsal)₂]NCS?CH₂Cl₂ were used as starting structures. The results show that B3LYP, B3LYP‐D3, OLYP, and OPBE with a 6‐31G**, Def2TZVP, and cc‐pVTZ basis set give reasonable results of ΔE (HS‐LS) compared with the experimental data. The enthalpy of [Fe(qsal‐I)₂]⁺ calculated with an OLYP functional and cc‐pVTZ basis set (1.48 kcal/mol) most closely matches the experimental data (1.34 kcal/mol). B3LYP* yields an enthalpy of 5.92 kcal/mol suggesting it may be unsuitable for these Fe(III) complexes, mirroring recent results by Kepp (Inorg . Chem ., 2016, 55 , 2717–2727).     

Eucalyptus?le

Ohne Zusammenfassung     

Static charged spheres with anisotropic pressure in general relativity

We report a generalization of our earlier formalism [Pramana, 54, 663 (1998)] to obtain exact solutions of Einstein-Maxwell’s equations for static spheres filled with a charged fluid having anisotropic pressure and of null conductivity. Defining new variables: w=(4π/3)(ρ+ε)r ², u=4πξr ², v _r=4πp _r r ², v _⊥=4πp _⊥ r ²[ρ, ξ(=−(1/2)F ₁₄ F ¹⁴), p _r, p _⊥ being respectively the energy densities of matter and electrostatic fields, radial and transverse fluid pressures whereas ε denotes the eigenvalue of the conformal Weyl tensor and interpreted as the energy density of the free gravitational field], we have recast Einstein’s field equations into a form easy to integrate. Since the system is underdetermined we make the following assumptions to solve the field equations (i) u=v _r=(a ²/2κ)r ⁿ⁺², v _⊥=k ₁ v _r, w=k ₂ v _r; a ², n(>0), k ₁, k ₂ being constants with κ=((k ₁+2)/3+k ₂) and (ii) w+u=(b ²/2)r ⁿ⁺², u=v _r, v _⊥−v _r=k, with b and k as constants. In both cases the field equations are integrated completely. The first solution is regular in the metric as well as physical variables for all values of n>0. Even though the second solution contains terms like k/r ² since Q(0)=0 it is argued that the pressure anisotropy, caused by the electric flux near the centre, can be made to vanish reducing it to the generalized Cooperstock-de la Cruz solution given in [14]. The interior solutions are shown to match with the exterior Reissner-Nordstrom solution over a fixed boundary. Dedicated to Prof. F A E Pirani.     

A short range many-body potential for modelling bcc metals

The problem considered is the fitting of a many-body interaction potential to bulk crystal data. A parameterisation of the potential is assumed which is based on physical considerations. The free parameters are determined by using global optimization to perform a least squares fit, to a large number of crystal properties. This has been achieved for body centered cubic (bcc) materials. The approach adopted here fits the bcc crystal structure, as the preferred minimum energy configuration for tungsten, and also fits the dimer energetics and the elastic properties of crystalline tungsten.