author = "Inostroza, N."

Encontrado 11 documentos, página mostrada 1 de 2

Theoretical characterization of the SiC3 H- anion

Description: Highly correlated ab initio methods are used to predict the equilibrium structures and spectroscopic parameters of the SiC3 H- anion. The total energies and physical properties are reported using CASSCF/MRCI, RCCSD(T), and RCCSD(T)-F12 approaches and extended basis sets. The search of stable geometr...
Language(s): Inglés

Large amplitude vibrations of Urea in gas phase

Description: Large amplitude motions of isolated Urea are analyzed using CCSD(T) calculations. Urea shows two conformers of C s and C 2 symmetries that interconvert through the NH 2 torsion and the NH 2 inversion motions. Anharmonic frequencies are computed using second order perturbation theory and an ab initio...
Language(s): Inglés

Theoretical characterization of the SiC3 H- anion

Description: Highly correlated ab initio methods are used to predict the equilibrium structures and spectroscopic parameters of the SiC3 H- anion. The total energies and physical properties are reported using CASSCF/MRCI, RCCSD(T), and RCCSD(T)-F12 approaches and extended basis sets. The search of stable geometr...
Language(s): Inglés

Large amplitude vibrations of Urea in gas phase

Description: Large amplitude motions of isolated Urea are analyzed using CCSD(T) calculations. Urea shows two conformers of C s and C 2 symmetries that interconvert through the NH 2 torsion and the NH 2 inversion motions. Anharmonic frequencies are computed using second order perturbation theory and an ab initio...
Language(s): Inglés

On the numerical determination of Dunham's coefficients: An application to X1Σ+HCl isotopomers

Description: Rovibrational transition energies of the centrifugally distorted oscillator for the manifold of the HCl isotopomers are computed by means of an efficient variational-numerical method. The starting points are the potential energy surface determined using highly correlated ab initio calculations (RCCS...
Language(s): Inglés

On the numerical determination of Dunham's coefficients: An application to X1Σ+HCl isotopomers

Description: Rovibrational transition energies of the centrifugally distorted oscillator for the manifold of the HCl isotopomers are computed by means of an efficient variational-numerical method. The starting points are the potential energy surface determined using highly correlated ab initio calculations (RCCS...
Language(s): Inglés

On the variational solution of the coupled breathing rotation-vibration of a spherical top molecule

Description: On the basis of the solutions of the isotropic 3-D harmonic oscillator, we show how to evaluate the matrix elements for the coupled rotation-vibration of the totally symmetric breathing mode of a rotating spherical top molecule, whereby the anharmonic potential energy is expanded in a power series o...
Language(s): Inglés

Theoretical ro-vibrational spectrum of CF+

Description: We determined the energies for ro-vibrational transitions of fluoromethylidynium (CF+) using a numerical variational approach and a Potential Energy Function calculated with the internally contracted multireference configuration interaction method including also the Davidson correction (MRCI+Q). For...
Language(s): Inglés

Ab initio characterization of linear C3Si isomers

Description: Aims. This paper presents an ab initio characterization of linear isomers of C3Si, which are suitable species for astrophysical detection in carbon-rich sources. Methods. By the help of multiconfigurational calculations, two linear minima are characterized, namely l-SiCCC and l-CSiCC, whose relative...
Language(s): Inglés

Ab initio characterization of linear C3Si isomers

Description: Aims. This paper presents an ab initio characterization of linear isomers of C3Si, which are suitable species for astrophysical detection in carbon-rich sources. Methods. By the help of multiconfigurational calculations, two linear minima are characterized, namely l-SiCCC and l-CSiCC, whose relative...
Language(s): Inglés

Encontrado 11 documentos, página mostrada 1 de 2

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