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Basis set effects on B3LYP geometries and energies: case study of interstellar reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N
(2002)
To facilitate a rational basis set selection for B3LYP studies of organic reactions in the interstellar medium, we analyzed energetic parameters for the main stationary points in the reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N ...
The energy and lifetime of resonant states with real basis sets
(IOP Publishing, 2013-04)
Using a probabilistic interpretation of resonant states and square-integrable real basis set expansion techniques, we propose a formula useful to calculate the lifetime of a resonance. Our approach does not require an ...
Traffic flow breakdown prediction using feature reduction through Rough-Neuro fuzzy Networks
(2011-10-24)
The prediction of the traffic behavior could help to make decision about the routing process, as well as enables gains on effectiveness and productivity on the physical distribution. This need motivated the search for ...
Traffic flow breakdown prediction using feature reduction through Rough-Neuro fuzzy Networks
(2011-10-24)
The prediction of the traffic behavior could help to make decision about the routing process, as well as enables gains on effectiveness and productivity on the physical distribution. This need motivated the search for ...
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2003-07-04)
The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to ...
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2003-07-04)
The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to ...
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...