Evaluation of the adiabatic correction for LiH, RbH and CsH molecules

Zrafi, Wissem; Oujia, Brahim; Berriche, H.; Gadéa, Florent Xavier

doi:10.1016/j.theochem.2006.08.002

Cited by 14 publications

(10 citation statements)

References 26 publications

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“…The full valence configuration interaction (CI) calculation can then be easily performed. We used the programs chain of Toulouse (CIPSI, MOYEN, BDAV, and CIRO) …”

Section: Calculation Methodsmentioning

confidence: 99%

“…We used the programs chain of Toulouse (CIPSI, MOYEN, BDAV, and CIRO). [44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59] For the determination of the vibrational levels E (v, J) as well their spacings, for some adiabatic states (3 1 R 1 , 6 1 R 1 , 1 1 P, and 4 1 P), the vibrational Schr€ odinger equation is solved by Numerov techniques and rotational effects taken into account adding the usual centrifugal potential in JðJ11Þ 2lr 2 . We have conducted extensive research on Dunham coefficients to perform experimental vibrational energy level and their spacing following the expansion [7] for the ground state:…”

Section: Calculation Methodsmentioning

confidence: 99%

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Ab initio spectroscopic study for the NaRb molecule in ground and excited states

Chaieb

Habli

Mejrissi

et al. 2014

Int J of Quantum Chemistry

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A wide adiabatic study is performed for NaRb molecule, involving 151Σ+ electronic states including the ionic state Na−Rb+, as well as 143Σ+, 1–91,3Π, and 1–51,3Δ states. This investigation is performed using an ab initio approach which involves the effective core potential, the core polarization potential with l‐dependent cut‐off functions. The NaRb system has been treated as a two‐electron system and the full valence configuration interaction is easily achieved. The spectroscopic constants Re, De, Te, ωe, ωexe, Be, and D0 for all these states are derived. We have also computed the vibrational levels as well their spacing for different values of J. In addition, permanent and transition dipole moments are determined and analyzed. The Dunham coefficients have been used to perform experimental spacing to compare directly with our results. The present calculations on NaRb extend previous theoretical works to numerous electronic excited states in the various symmetries. © 2014 Wiley Periodicals, Inc.

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“…The full valence configuration interaction (CI) calculation can then be easily performed. We used the programs chain of Toulouse (CIPSI, MOYEN, BDAV, and CIRO) …”

Section: Calculation Methodsmentioning

confidence: 99%

Section: Calculation Methodsmentioning

confidence: 99%

Ab initio spectroscopic study for the NaRb molecule in ground and excited states

Chaieb

Habli

Mejrissi

et al. 2014

Int J of Quantum Chemistry

View full text Add to dashboard Cite

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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.

125

226

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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 latter effect is expected to be small based on estimations from other diatomic hydrides. LiH vibrational levels show a 10 cm −1 isotopic electronic shift 28,29 and the KH, KD system also features corrections around 10 cm −1 . 22,24 The disparity in experimental and calculated peak heights may be explained after further study of electronic levels relevant to the dissociation pathway.…”

Section: B Experimental Parametersmentioning

confidence: 99%

Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD+

Condoluci

Janardan

Calvin

et al. 2017

The Journal of Chemical Physics

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We observe vibronic transitions in CaD + between the 1 1 Σ and 2 1 Σ electronic states by resonance enhanced multiphoton photodissociation spectroscopy in a Coulomb crystal. The vibronic transitions are compared with previous measurements on CaH + . The result is a revised assignment of the CaH + vibronic levels and a disagreement with CASPT2 theoretical calculations by approximately 700 cm −1 .

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Evaluation of the adiabatic correction for LiH, RbH and CsH molecules

Cited by 14 publications

References 26 publications

Ab initio spectroscopic study for the NaRb molecule in ground and excited states

Ab initio spectroscopic study for the NaRb molecule in ground and excited states

Orbital Entanglement in Bond-Formation Processes

Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD+

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