Buscar
Mostrando ítems 41-50 de 8406
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
(American Institute Of Physics, 2010-08)
The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by ...
Thermogravimetry on calcined mass basis - hydrated cement phases and pozzolanic activity quantitative analysis
(Springer, 2009-07-01)
When cement hydrated compositions are analyzed by usual initial mass basis TG curves to calculate mass losses, the higher is the amount of additive added or is the combined water content, the higher is the cement 'dilution' ...
Thermogravimetry on calcined mass basis - hydrated cement phases and pozzolanic activity quantitative analysis
(Springer, 2009-07-01)
When cement hydrated compositions are analyzed by usual initial mass basis TG curves to calculate mass losses, the higher is the amount of additive added or is the combined water content, the higher is the cement 'dilution' ...
Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion
(Elsevier B.V., 2004-01-23)
Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), ...
Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms
(2007)
Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos ...
Basis set superposition error in atomic cluster calculations
(Elsevier, 1999)
In this work, the basis set superposition error (BSSE) has been analyzed for the systems Cu2, Cu3, Cu6 and Cu13 as prototypes of metallic clusters. Various basis sets have been tested. In addition, pseudopotentials of 1- ...
Theoretical calculation of proton affinities using basis set functions defined by the generator coordinate method
(Amer Chemical SocWashingtonEUA, 1998)
Weakly continuous holomorphic functions on Banach spaces with a shrinking and unconditional basis
(Academic Press Inc Elsevier ScienceSan DiegoEUA, 2008)