Ab initio MRD CI calculations on the cesium hydride (CsH) molecule

Carnell, M.; Peyerimhoff, Sigrid D.; Heß, Bernd A.

doi:10.1007/bf01398899

Cited by 20 publications

(14 citation statements)

References 33 publications

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“…[27], which improve previous results [28,29]. A full valence configuration-interaction calculation has been performed reducing the cesium atom to a single-electron atom with a pseudopotential.…”

Section: Electronic Potentialssupporting

confidence: 68%

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

2014

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Inelastic cross sections for the excitation, deexcitation, ion-pair formation, and mutual neutralization processes in cesium-hydrogen collisions Cs(6s,6p,5d,7s) + H and Cs + + H − are calculated by means of the recently proposed branching-probability-current method and the recently calculated accurate ab initio adiabatic potential energies. Scattering calculations are performed in the low-energy range from 0.01 eV to 1 keV. It is shown that among the endothermic processes, the highest values of the partial cross sections correspond to the ion-pair formation processes with the maximum values up to 23Å 2 . Among the exothermic processes in the low-energy range, the largest partial cross section corresponds to the mutual neutralization process into the Cs(5d) + H final state.

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Section: Electronic Potentialssupporting

confidence: 68%

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

2014

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“…The dissociation of CsH represents another prototypical quantum chemical problem, namely that of an avoided crossing [57,[86][87][88][89]. Table 8 summarizes the electronic energies determined from CASSCF, CASPT2, DMRG and CC calculations for different active spaces.…”

Section: The Cesium Hydride Moleculementioning

confidence: 99%

Orbital Entanglement in Bond-Formation Processes

Boguslawski

Tecmer

Barcza

et al. 2013

J. Chem. Theory Comput.

128

222

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The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multireference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett.2012, 3, 3129] that one- and two-orbital-based entanglement measures provide quantitative means for the assessment and classification of electron correlation effects among molecular orbitals. The dissociation behavior of some prototypical diatomic molecules features all types of correlation effects relevant for chemical bonding. We demonstrate that our entanglement analysis is convenient to dissect these electron correlation effects and to provide a conceptual understanding of bond-forming and bond-breaking processes from the point of view of quantum information theory.

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“…The agreement between all methods is generally satisfactory, with the exception of ref. [67] where the maximum value is found to be about 20% larger. The permanent dipole moments for the A state (Fig.…”

Section: Trends Of the Permanent And Transition Dipole Moments Of Alk...mentioning

confidence: 87%

“…Laskowski et al [66] studied the two lowest 1 Σ + states in CsH, using a similar approach to ours: effective ℓ-dependent pseudopotentials derived from relativistic Hartree-Fock calculations and including core polarization terms for atomic core representation, and Gaussian basis sets in the CI calculation. Carnell et al [67] investigated the first seventeen states of CsH with ab initio multi-reference configuration interaction (MRDCI) calculations. Combining existing experimental data and ab-initio calculations, Zemke et al determined the dipole moment for the A 1 Σ + → X 1 Σ + , B 1 Π → X 1 Σ + , and B 1 Π → A 1 Σ + transitions and related radiative transition probabilities in LiH [68,69], and the permanent dipole moment for the X and A states in NaH [70].…”

Section: Computational Details and Potential Curves For Neutral And I...mentioning

confidence: 99%

Systematic trends in electronic properties of alkali hydrides

Aymar,

Deiglmayr,

Dulieu

2009

Preprint

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Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly larger than those of mixed alkali species and, as pointed out by Taylor-Juarros et al. [Eur. Phys. J. D 31, 213 (2004)] and by Juarros et al. [Phys. Rev. A 73, 041403 (2006)], are thus good candidates for molecule formation. In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, large Gaussian basis sets, and effective core polarization potential, we systematically investigate the electronic properties of the alkali hydrides LiH to CsH, in order to discuss general trends of their behavior. We computed (for the first time for NaH, KH, RbH, and CsH) the variation of their static polarizability with the internuclear distance. Moreover, in addition to potential curves, we determine accurate values of permanent and transition dipole moments for ground and excited states depending on the internuclear distance. The behavior of electronic properties of all alkali hydrides is compared to each other, in the light of the numerous other data available in the literature. Finally, the influence of the quality of the representation of the hydrogen electronic affinity in the approach on the results is discussed.

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Ab initio MRD CI calculations on the cesium hydride (CsH) molecule

Cited by 20 publications

References 33 publications

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

Orbital Entanglement in Bond-Formation Processes

Systematic trends in electronic properties of alkali hydrides

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