author = "Letelier, J. R."
1

Encontrado 8 documentos, página mostrada 1 de 1

A simple variational-numerical approach to the ro-vibrational spectrum of diatomic molecules. An application to CH+

Description: We describe a simple way of obtaining numerically the manifold of energies for ro-vibrational transitions for a centrifugally distorted oscillator, starting from the potential energy of the non-rotating oscillator calculated by an accurate ab initio method. It is shown that the energies so obtained ...
Language(s): Inglés

A simple variational-numerical approach to the ro-vibrational spectrum of diatomic molecules. An application to CH+

Description: We describe a simple way of obtaining numerically the manifold of energies for ro-vibrational transitions for a centrifugally distorted oscillator, starting from the potential energy of the non-rotating oscillator calculated by an accurate ab initio method. It is shown that the energies so obtained ...
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

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

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
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Encontrado 8 documentos, página mostrada 1 de 1

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