By Michael Springborg, Frank De Proft, Leif Eriksson, Michael Hutter, Jan-Ole Joswig, Beate Paulus, Benoit Champagne, Theodore E Simos, Alan Hinchliffe, E Chamorro, Freija De Vleeschouwer, E. Voloshina, Mike Garvey
Reflecting the turning out to be quantity of released paintings during this box, researchers will locate this ebook a useful resource of data on present tools and purposes. content material: entrance matter;Contents;Editorial announcement;Preface;Polarizabilities and hyperpolarizabilities; Spin-polarized reactivity indices from density useful concept: concept and applications;QSAR:old and new directions;Excitations;Wavefunction-based ab initio correlation procedure for metals: software of the incremental scheme to Be, Mg, Zn, Cd, and Hg;A new technique for the advance of numerical equipment for the numerical answer of the Schrodinger equation;Nanostructures; summary: Reflecting the starting to be quantity of released paintings during this box, researchers will locate this ebook a useful resource of knowledge on present equipment and purposes. learn more...
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Additional info for Chemical Modelling Applications and Theory, Volume 6
141 The Ni(II) atom has been shown to enhance the ﬁrst hyperpolarizability through complexation by reducing the band gap. Moreover, this enhancement gets larger and larger when the length of the polyene segment increases. 142 At both levels of approximation, with and without including the eﬀects of the solvent within a polarizable continuum model, the ﬁrst hyperpolarizability depends barely on the nature of the transition metal atom. Chem. , 2009, 6, 17–62 | 47 This journal is c The Royal Society of Chemistry 2009 4.
109 Zigzag (n,0), armchair (n,n), and chiral BN-NTs have been characterized and compared to the bulk BN in its cubic, wurtzite, and hexagonal structures. The calculations have been performed at the LDA level by using the projector augmented-wave method. For the longitudinal component, it has been calculated that (i) the local ﬁeld eﬀects are negligible, (ii) both electronic and ionic contributions per unit length are roughly proportional to the tube 42 | Chem. , 2009, 6, 17–62 This journal is c The Royal Society of Chemistry 2009 diameter, (iii) the ionic contribution amounts to about 50% of the electronic term, and (iv) there exists a chirality dependence, in particular for the NTs with the smallest diameters.
Moreover, for the neutral systems, the MP2 approach overestimates the electron correlation eﬀects for the average polarizability but underestimates them for the polarizability anisotropy. 111 The main conclusions are (i) the MP2 method performs better than the CCSD scheme for approaching the CCSD(T) polarizabilities whereas the opposite happens for the ﬁrst hyperpolarizabilities, (ii) DFT polarizabilities are closer to the CCSD(T) estimates than the HF data but DFT does not appear superior to HF for the ﬁrst hyperpolarizabilities, (iii) both polarizabilities and ﬁrst hyperpolarizabilities evaluated with the hybrid B3LYP and B97-1 exchange-correlation functionals are superior to those evaluated with the family of HCTH functionals, (iv) there is an improvement from B3LYP to B97-1, (v) HCTH93 and HCTH147 provide similar results, generally of better agreement with CCSD(T) than when using HCTH407, and (vi) for a number of cases, the aug-cc-pVTZ basis set improves over the aug-cc-pVDZ basis set, though this improvement does not concern the longitudinal azz and bzzz tensor components.
Chemical Modelling Applications and Theory, Volume 6 by Michael Springborg, Frank De Proft, Leif Eriksson, Michael Hutter, Jan-Ole Joswig, Beate Paulus, Benoit Champagne, Theodore E Simos, Alan Hinchliffe, E Chamorro, Freija De Vleeschouwer, E. Voloshina, Mike Garvey