Dipole moments and potential energies of the alkaline earth monohalides from an ionic model

Törring, T.; Ernst, Wolfgang; Kindt, S.

doi:10.1063/1.447394

Cited by 115 publications

(44 citation statements)

References 46 publications

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“…Thus it can be expected, from a theoretical point of view, that the electronic structure of these radicals should have a behavior similar to that of the electronic structure of the alkali atoms. Different ionic bonding models have been developed to represent the structure of these first excited states, e.g., the electrostatic polarization model (1,2), the ligand-field approach (3), and the quantum defect theory (4). From these models, predictions for the transition energies and for the permanent and transition dipole moments have been done for several alkaline-earth monohalide molecules, including the BaI molecule (5-7).…”

Section: Introductionmentioning

confidence: 99%

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Fourier Transform Spectroscopy of the BaI Molecule: Simultaneous Analysis of Seven Electronic States Including the D2Σ+ and the G2Σ+ States

Gutterres

Fellows

Vergès³

et al. 2001

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 99%

“…E-mail: Claude.Amiot@lac.u-psud.fr. 2 Laboratoire Aimé Cotton is in association with Université Paris Sud, Orsay.…”

Section: Introductionmentioning

confidence: 99%

Fourier Transform Spectroscopy of the BaI Molecule: Simultaneous Analysis of Seven Electronic States Including the D2Σ+ and the G2Σ+ States

Gutterres

Fellows

Vergès³

et al. 2001

Journal of Molecular Spectroscopy

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“…This approach was used by Törring et al (11) who, within the framework of their electrostatic polarization model, fitted the X Ϫ polarizabilities to the known ground state dipole moments of the alkali halides. They then used these values to predict the dipole moments of the alkaline earth monohalides.…”

mentioning

confidence: 99%

The Electronic Structure of CaCl: Calculation by R Matrix and Generalized Quantum Defect Theory

Raouafi

Jeung

Jungen

1999

Journal of Molecular Spectroscopy

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“…The results obtained for the dipole moment of Ernst et al [22] 3.4676 (10) the ground state of SrF by other methods and experiment are compiled in Table III. The dipole moment of SrF was first calculated by Torring et al, [23] by using an ionic model and they got a value of 3.67 D. Langhoff et al, [24] performed the first ab initio calculation of the dipole moment of SrF by using Slater type of basis function. They reported the dipole moment using three different methods, i.e., self consistent field (SCF), configuration interaction in single and double approximation (CISD) and the coupled pair function (CPF) method.…”

mentioning

confidence: 99%

Implementation of theZ-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule

et al. 2015

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The molecular dipole moment and magnetic hyperfine structure constant demand an accurate wavefunction far from the nucleus and in near nuclear region, respectively. We, therefore, employ the so-called Z-vector method in the domain of relativistic coupled cluster theory to calculate the first order property of molecular systems in their open-shell ground state configuration. The implemented method is applied to calculate molecular dipole moment and parallel component of the magnetic hyperfine structure constant of SrF molecule. The results of our calculation are compared with the experimental and other available theoretically calculated values. We are successful in achieving good accordance with the experimental results. The result of our calculation of molecular dipole moment is in the accuracy of ∼ 0.5 %, which is clearly an improvement over the previous calculation based on the expectation value method in the four component coupled cluster framework [V. S. Prasannaa et al, Phys. Rev. A 90, 052507 (2014)] and it is the best calculated value till date. Thus, it can be inferred that the Z-vector method can provide an accurate wavefunction in both near and far nuclear region, which is evident from our calculated results.PACS numbers: 31.15.bw, 31.15.vn, 32.10.Fn Theoretical physicists find it very challenging to calculate the spectroscopic properties of atoms and molecules. The precise description of the spectroscopic properties demands the wavefunction to be accurate both in the nuclear region and the region far from the nucleus. The calculation of an accurate wavefunction involving heavy atoms and molecules needs to include the relativistic and electron correlation effects simultaneously, as these two effects are non-additive in nature [1,2]. The best possible way to include the effects of relativity in a single determinantal theory is to solve the Dirac-Hartree-Fock (DHF) Hamiltonian in its four component formalism. The DHF Hamiltonian converts the complicated many electron problem into a sum of many one-electron problems by assuming an average electron-electron interaction. Therefore, the DHF Hamiltonian lacks the correlation of opposite spin electrons. The missing electron correlation can be included by adding orthogonal space to the DHF wavefunction. On the other hand, normal coupled cluster (NCC) [3][4][5] method is known to be the most elegant many-body theory to effectuate the dynamic part of the electron correlation.The calculations of one electron response properties in the NCC framework, can either be done by taking expectation value of the desired property operator or as a derivative of energy. These two approaches are not same as the NCC is by nature non-variational. In fact, the first order derivative of energy is the corresponding expectation value plus some additional terms, which makes the derivative approach closer to the full configuration * sk.sasmal@ncl.res.in interaction (FCI) property value. It is worth to mention that the expectation value approach in the NCC leads to a nonterminating ...

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Dipole moments and potential energies of the alkaline earth monohalides from an ionic model

Cited by 115 publications

References 46 publications

Fourier Transform Spectroscopy of the BaI Molecule: Simultaneous Analysis of Seven Electronic States Including the D2Σ+ and the G2Σ+ States

Fourier Transform Spectroscopy of the BaI Molecule: Simultaneous Analysis of Seven Electronic States Including the D2Σ+ and the G2Σ+ States

The Electronic Structure of CaCl: Calculation by R Matrix and Generalized Quantum Defect Theory

Implementation of theZ-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule

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