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Hyperfine excitation of HCN by H2 at low temperature
Modelling of molecular emission spectra from interstellar clouds requires the calculation of rate coefficients for (de-)excitation by collisions with the most abundant species. We calculate rateExpand
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Solvent effects on the antioxidant activity of 3,4-dihydroxyphenylpyruvic acid : DFT and TD-DFT studies
In the human body, free radicals or reactive oxygen species (ROS) can be generated excessively and lead thereafter to many diseases. However, it was proved that 3,4-dihydroxyphenylpyruvic acidExpand
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Kinetic study of the reaction H2O2 + H → H2O + OH by ab initio and density functional theory calculations
Abstract Theoretical investigations on the kinetics of the elementary reaction H2O2+H→H2O+OH were performed using the transition state theory (TST). Ab initio (MP2//CASSCF) and density functionalExpand
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Low-Temperature Rate Constants for Rotational Excitation and De-excitation of C3 (X1Σg+) by Collisions with He (1S)
The low-temperature rotational (de-) excitation of C3 (X1Σg+) by collisions with He (1S) is studied using an ab initio potential energy surface (PES). This PES has been calculated using the single-Expand
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Rotational excitation of HOCO+ by helium at low temperature
Context. It has been shown that the HOCO + ion is present in interstellar space. As a large number of HOCO + lines can be observed in the millimeter and submillimeter wavelengths, this molecule is aExpand
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Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production.
We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states areExpand
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Theoretical radiative properties between states of the triplet manifold of NH radical.
Ab initio transition dipole moments between states of the triplet manifold of NH radical are determined at the complete active space self-consistent field, followed by the internally contractedExpand
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Kinetic study of the hydrogen abstraction reaction H2O2+H→H2+HO2 by ab initio and density functional theory calculations
Abstract A theoretical kinetic study of the elementary chemical reaction involving hydrogen atom abstraction from hydrogen peroxide by hydrogen atom leading to H 2 molecule and HO 2 radical wasExpand
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Modélisation moléculaire et calcul des fréquences de vibration du sous-réseau perovskite dans CH3NH3PbCl3
The perovskite CH3NH3PbCl3 presents two low-temperature phase transitions The various phases are characterized by Raman scattering. We restrict ourselves to the low-frequency domain (10–250 cm–1),Expand
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