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Theoretical ro-vibrational spectrum of CF+
(PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)
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, ...
Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
(American Institute of Physics (AIP), 2008-01-28)
The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component ...
Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
(American Institute of Physics (AIP), 2008-01-28)
The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component ...
Formation of PS through radiative association
(Springer, 2020-02-01)
Quantum chemical calculations within the multireference configuration interaction with single and double excitation level of theory are presented and used to obtain the rate coefficient for the radiative association of ...
Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
(American Institute of Physics (AIP), 2014)
The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine
(AMER INST PHYSICS, 2010)
The low-lying doublet and quartet electronic states of the species SeF correlating with the first dissociation channel are investigated theoretically at a high-level of electronic correlation treatment, namely, the complete ...
The low-lying electronic states of BeAs: a first principles characterization
(SPRINGER, 2010)
The electronic structure and spectroscopic properties of a manifold of states of a new molecular species, BeAs, have been investigated theoretically at the complete active space self-consistent field/multireference single ...