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CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions
(Wiley-blackwellHobokenEUA, 2012)
Extensión teórica e implementación computacional del método CCSD(T) en el marco de la teoría APMO
(2017-06-01)
En este trabajo, se presenta el desarrollo de la extensión teórica de Coupled Cluster con excitaciones sencillas y dobles (CCSD) bajo el esquema del Orbital Molecular para cualquier Partícula (APMO), por medio de la versión ...
Low cost estimation of the contribution of post-CCSD excitations to the total atomization energy using density functional theory calculations
(Elsevier Science, 2016-04)
Based on the Aλ diagnostic for multireference effects recently proposed [U.R. Fogueri, S. Kozuch, A. Karton, J.M. Martin, Theor. Chem. Acc. 132 (2013) 1], a simple method for improving total atomization energies and reaction ...
Theoretical study of the thermochemistry of chlorine oxyfluorides
(Elsevier Science, 2016-10)
There is a lack of experimental thermochemical values for most chlorine oxyfluorides. Previous high level theoretical, CCSD(T), results showed uncommonly large errors in the standard heats of formation calculated through ...
Isomers on the [H, S(2), Cl] potential energy surface: A high level investigation
(ELSEVIER SCIENCE BV, 2009)
This study reports a systematic state-of-the-art characterization of new sulfur-chlorine species on the [H, S(2), Cl] potential energy surface. Coupled cluster theory singles and doubles with perturbative contributions of ...
Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
(Verlag Z Naturforsch, 2014-04)
The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoreticallystudied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles ...
Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks
(American Chemical Society, 2016-08-22)
We present a detailed analysis of nonempirically tuned range-separated functionals, with both short- and long-range exchange, for calculating the static linear polarizability and second hyperpolarizabilities of various ...
Rotações óticas CAM-B3LYP em comprimentos de onda diferentes: comparação com resultados CCSD.
(Universidade Federal do Espírito SantoBRPrograma de Pós-Graduação em FísicaUFESMestrado em Física, 2015-10-30)