author = "Senent, María Luisa"

Encontrado 211 documentos, página mostrada 1 de 22

Ab initio spectroscopic studies of non-rigid molecules: An application to acetic acid

Description: The torsional levels of various isotopologues of acetic acid are determined from an ab initio potential energy surface using a flexible model depending on the OH-torsion and the methyl-torsion coordinates. Previous calculations for CH3-COOH and CH3-COOD are review and first theoretical energies of t...
Language(s): Inglés

Ab-initio quantum chemical calculations for vibrational and rotational spectroscopy

Description: New experimental and theoretical developments in molecular spectroscopy: pushing the limits. French-German Summer school SPECMO, Marana Center (Corsica), 7-13 September 2014 , Highly correlated ab initio methods can be employed for the spectroscopic characterization of new molecular species, uncharacte...
Language(s): Inglés

Spectroscopy of relevant non-rigid molecules of astrophysical interest: ethylene glycol and methyl isocyanate.

Description: Conferencia invitada. -- CHITEL 2017, Paris 3-7 juillet 2017. -- https://chitelparis2017.sciencesconf.org/ , I present my own methodology for the spectroscopic study at very low temperatures of non-rigid organic molecules detected in star formation regions of the interstellar medium. As examples of the...
Language(s): Inglés

Spectroscopy of relevant non-rigid molecules of astrophysical interest

Description: Conferencia plenaria . -- ICTCM 2017, Kenitra- Morocco, March 15-17, 2017. -- http://www.uit.ac.ma/events/conference-internationale-de-chimie-theorique-modelisation/ , I present my methodology for the spectroscopic study of non-rigid organic molecules detected in star formation regions of the interstel...
Language(s): Inglés

Ab initio spectroscopic studies of non-rigid molecules: An application to acetic acid

Description: The torsional levels of various isotopologues of acetic acid are determined from an ab initio potential energy surface using a flexible model depending on the OH-torsion and the methyl-torsion coordinates. Previous calculations for CH3-COOH and CH3-COOD are review and first theoretical energies of t...
Language(s): Inglés

Ab initio characterization of C6

Description: Structural and spectroscopy parameters of C6 are determined with ab initio calculations confirming the existence of nine isomers. Those geometries with high stability (the linear, where the electronic ground state is a triplet (X3Σg -), and the slightly distorted cyclic singlet (X1A1′)) are determin...
Language(s): Inglés

Ab initio characterization of C6

Description: Structural and spectroscopy parameters of C6 are determined with ab initio calculations confirming the existence of nine isomers. Those geometries with high stability (the linear, where the electronic ground state is a triplet (X3Σg -), and the slightly distorted cyclic singlet (X1A1′)) are determin...
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

Evidence for muon binding in condensed oxygen

Description: The structure and relative stability of MuO2 and MuO2 + complexes as well as the muon binding to the primitive cell corresponding to β-oxygen is investigated by means of ab initio calculations employing large basis sets. A substantial enhancement of the stability of the bound forms is found in both ...
Language(s): Inglés

Ab initio calculations and analysis of the torsional spectra of dimethylamine and dimethylphosphine

Description: In the present paper, ab initio calculations at MP2/RHF level are performed with different basis sets 6-31G(d,p), 6-311G(d,p), and 6-311(df,p) to determine the potential energy functions, the kinetic parameters, and the dipole moment components as a function of the double methyl rotation in dimethyl...
Language(s): Inglés

Encontrado 211 documentos, página mostrada 1 de 22

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