Zobrazeno 1 - 10
of 70
pro vyhledávání: '"J. Pitarch-Ruiz"'
Autor:
J. Pitarch-Ruiz, A. Sánchez de Merás, Ana Velasco, José Sánchez-Marín, C. Lavín, Inmaculada Martin
Publikováno v:
Theoretical Chemistry Accounts. 129:53-61
In this work, the linear response formalism with a triples-corrected CCSD reference wave function, LR-CCSDR(3), is applied to the calculation of vertical excitation energies of singlet states of the F2CO molecule. A basis set of atomic natural orbita
Publikováno v:
Chemical Physics Letters. 476:151-156
Size-consistent self-consistent multireference singles and doubles configuration interaction (SC)2–MR–SDCI, and linear response coupled cluster of singles and doubles including triples LR–CCSDR(3) methods, with a basis set of ANO’s augmented
Publikováno v:
International Journal of Quantum Chemistry. 110:505-512
This study has been focused on the ϵ(0,0) band of the nitric oxide molecule, associated with the absorption electronic transition D2Σ+X 2Π, in the energetic vacuum ultraviolet region. A temperature of 295 K has been considered. The Molecular Quant
Publikováno v:
The Journal of Physical Chemistry A. 113:7155-7160
Theoretical absorption oscillator strengths for transitions involving Rydberg states in molecular formaldehyde as well as cross sections for photoionization Rydberg channels associated with the production of the lowest parent ion electronic state are
Publikováno v:
Chemical Physics Letters. 462:344-347
The transition intensities supplied in this Letter are directly connected with a description of the discrete and continuum spectrum of BeH. An attempt to meet our goal requires the calculation of the absorption oscillator strengths of several transit
Publikováno v:
Chemical Physics Letters. 452:321-325
Oscillator strengths for P, Q and R rotational lines belonging to the (0, v ″ = 0, 1) and (1, v ″ = 0, 1) bands for the C 1 Π–X 1 Σ + system of HCl have been theoretically studied. The calculations have been performed by following the molecul
Publikováno v:
Journal of Computational Chemistry. 29:523-532
The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a se
Publikováno v:
The Journal of Physical Chemistry A. 108:6724-6729
Vertical excitation energies and the ionization potential for H 2 S have been calculated through the multireference singles and doubles configuration interaction method. We have used these values to calculate oscillator strengths of H 2 S. The molecu
Publikováno v:
International Journal of Quantum Chemistry. 97:688-699
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to mult
Publikováno v:
Journal of Computational Chemistry. 24:609-617
The open shell (SC)(2)-CAS-SDCI method along with a basis set of atomic natural orbitals (ANO) has been applied for calculating the main ionization potentials of acetylene, as well as the manifold of excited states of the different symmetries up to 3