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Bridge effect of the C=N bond and long distance electronic effects of electron-donor (D) substituents on N-(4-D-benzylidene)-4-nitroanilines and N-(4-nitrobenzylidene)-4-D-aniline
(2002)
By means of 13C-NMR spectroscopy and ab initio molecular orbital theory calculations we have analyzed the bridge effect of the C=N bond and the long distance electronic effect of the electron-donor substituents (D: -NO2, ...
ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
(Sociedad Chilena de Química, 2003)
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 ...
Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
(Elsevier B.V., 1999-05-18)
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the ...
Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
(Elsevier B.V., 1999-05-18)
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the ...
An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes
(Elsevier Science BvAmsterdamHolanda, 2004)
PSEUDO-DIEQUATORIAL CONFORMATION PREFERENCE IN 3-SUBSTITUTED THIETANE - 1-OXIDE: A THEORETICAL STUDY
(Sociedad Chilena de Química, 2000)
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...