Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

Martı́n, I.; Lavín, C.; Perez-Delgado, Yasnahir; Pitarch‐Ruiz, J.; Sánchez‐Marín, José

doi:10.1021/jp0106045

Cited by 14 publications

(15 citation statements)

References 29 publications

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“…The contraction for Be/H is 4s2p1d/2s1p. This ANO basis set of double‐zeta polarized (DZP) character is augmented with a series of Rydberg functions allocated on the beryllium atom and built following the technique proposed by Roos et al49 to generate a universal Gaussian basis set of Rydberg‐like ANO orbitals which has been successfully employed in many vertical excitation energies (VEE) calculations 50–53. These Rydberg functions have been generated for the present system as follows: a few points of the FCI GS potential energy curve have been first obtained with a larger ANO basis set (4s3p2d1f for Be and 3s2p1d for H) with no Rydberg functions and the corresponding equilibrium distance ( R e = 1.3269 Å) has been obtained.…”

Section: Computational Detailsmentioning

confidence: 99%

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

2007

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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 series of Rydberg orbitals that have been generated as centered onto the Be atom. The resulting basis set can be described as 4s2p1d/2s1p (Be/H) + 4s4p3d. It allows to calculate Rydberg states up to n= {3,4,5} of the s, p, and d series of Rydberg states. The FCI vertical ionization potential for the same basis set and geometry amounts to 8.298 eV. Other properties such as FCI electric dipole and quadrupole moments and FCI transition dipole and quadrupole moments have also been calculated. The results provide a set of benchmark values for energies, wave functions, properties, and transition properties for the five electron BeH molecule. Most of the states have large multiconfigurational character in spite of their essentially single excited nature and a number of them present an important Rydberg-valence mixing that is achieved through the mixed nature of the particle MO of the single excitations.

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Section: Computational Detailsmentioning

confidence: 99%

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

2007

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“…The radial and angular contributions to the transition moment are then formulated, separately, as closed‐form analytic expressions. We find this analyticity to be one of the main advantages of the MQDO procedure, as all the calculations are free from numerical errors and convergence problems as shown in a number of recent studies 9–11.…”

Section: Methods Of Calculationmentioning

confidence: 70%

Theoretical study of the valence and K‐shell spectra of atmospherically relevant CO₂

Olalla

Martı́n

2004

Int J of Quantum Chemistry

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ABSTRACT:Calculations of intensities for E1 electronic transitions originating in the nonbonding orbitals of CO 2 and ending in low-Rydberg states, as well as the corresponding partial-channel and total photoionization density of oscillator strength, have been performed with the molecular quantum defect orbital (MQDO) method. This article thus deals with both the nonbonding orbitals constituent of the outer valence shell and the atomic-like K-shell of CO 2 . A comparative analysis is made throughout the discrete and continuous spectral regions with the results of previously reported experimental and theoretical studies for this species. Good agreement is found in most cases. The MQDO approach in this and in previous applications to molecular Rydberg states has proved to yield results of quantitative quality as long as the involved states are not subject to strong perturbations.

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“…The MQDO approach, which has been broadly used to successfully determine one-photon transition intensities involving Rydberg states, has been described in previous papers [14,23], so we shall outline here the major points.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Photoionization cross sections and asymmetry parameters for ethanol. A theoretical study

Velasco

Lavín

2016

Journal of Quantitative Spectroscopy and Radiative Transfer

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Photoionization cross-sections and asymmetry parameters for the outermost orbital of ethanol has been determined with the Molecular Quantum Defect Orbital (MQDO) method. The individual ionization cross-sections corresponding to the Rydberg series that constitute the ionization channels for the production of the molecular cation in its ground state are reported. Good agreement has been found with the experiment for the photoionization cross-sections. To our knowledge, predictions of the asymmetry parameter for the ethanol are made here for the first time. It is hoped the MQDO data will be useful in combustion chemistry and astrophysics.

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Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

Cited by 14 publications

References 29 publications

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

Theoretical study of the valence and K‐shell spectra of atmospherically relevant CO₂

Photoionization cross sections and asymmetry parameters for ethanol. A theoretical study

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Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

Cited by 14 publications

References 29 publications

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

Theoretical study of the valence and K‐shell spectra of atmospherically relevant CO2

Photoionization cross sections and asymmetry parameters for ethanol. A theoretical study

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Theoretical study of the valence and K‐shell spectra of atmospherically relevant CO₂