Vladimír Kellö

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Some linear and nonlinear optical (NLO) properties of Ni(SCH)(4) and several of its derivatives have been computed by employing a series of basis sets and a hierarchy of methods (e.g., HF, DFT, coupled cluster, and multiconfigurational techniques). The electronic structure of Ni(SCH)(4) has been also analyzed by using CASSCF/CASPT2, ab initio valence bond,(More)
Hyaluronic acid is a mucopolysaccharide. The chemical structure and properties of this group have been extensively studied (Brimacombe and Webber 1964; Schubert and Hamerman 1968; Mathews 1975; Laurent 1987). Hyaluronic acid is present in the connective tissue. It was discovered by Meyer and Palmer (1934) in the vitreous body tissue where its concentration(More)
Geometries, vibrational frequencies, vertical and adiabatic excitation energies, dipole moments and dipole polarizabilities of the ground and the three lowest electronic excited states, S₁(n, π*), T₁(n, π*), and T₂(π, π*) of the 2-cyclopenten-1-one molecule (2CP) were calculated at the CCSD and CCSD(T) levels of approximation. Our results indicate that two(More)
The recently determined accurate values of the nuclear quadrupole coupling constant of the Sb nucleus in SbN, SbP, SbF, and SbCl and the calculated electric-field gradients at Sb in these molecules are used to obtain the nuclear quadrupole moment of 121Sb and 123Sb. The calculation of the electric-field gradient has been carried out by using the(More)
Proper description of noncovalent interactions requires, among other things, the use of diffuse atomic orbital (AO) basis sets. However, the presence of diffuse functions, especially in extended molecular systems, can lead to linear dependent AO basis sets. This in turn results, for example, in molecular orbital optimization problems or, when dependencies(More)
An attempt is made to improve the currently accepted muonic value for the 197Au nuclear quadrupole moment [+0.547(16)x10(-28) m2] for the 3/2+ nuclear ground state obtained by Powers et al. [Nucl. Phys. A230, 413 (1974)]. From both measured Mossbauer electric quadrupole splittings and solid-state density-functional calculations for a large number of gold(More)
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