Finite perturbation calculation for the static dipole polarizabilities of the atoms Na through Ca

Reinsch, Ernst‐Albrecht; Meyer, Wilfried

doi:10.1103/physreva.14.915

Cited by 248 publications

(65 citation statements)

References 10 publications

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“…The parameters that were used to build the PES are: the atomic polarizabilities α He = 1.41 a 3 0 (Olney et al 1997), α Si = 36.32 a 3 0 (Reinsch & Meyer 1976), and α O = 5.20 a 3 0 (Werner & Meyer 1976); the dipole moment µ = −1.22 ea 0 (Ramonda et al 1970) and quadrupole moment Q = −3.39 ea A comparison can be made with the SiO-He PES computed by Bieniek & Green (1981) using the electron-gas method (Gordon & Kim 1972) and an analytic form for long-range interactions. The PES was originally fitted (FIT1) with the aim of calculating ro-vibrational excitation rate coefficients at high temperatures and was not expressed in terms of a Legendre polynomial expansion.…”

Section: Features Of the Pesmentioning

confidence: 99%

Rotational excitation of SiO by collisions with helium

Dayou

Balança

2006

A&A

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Context. Within shocked regions of the interstellar medium and circumstellar environment of AGB stars the proper modelling of SiO line emission through non-LTE radiative transfer calculations requires accurate values of collisional rate coefficients. Aims. The present study focuses on the transitions among the rotational levels of the SiO molecule in its ground vibrational state induced by collision with He. The H 2 molecule being the main colliding partner for the astrophysical regions of interest, the collisional process between SiO and para-H 2 ( j = 0) is also investigated in an approximated way. Methods. A new 2D SiO-He potential energy surface is computed by means of highly correlated ab initio calculations. Collisional rate coefficients corresponding to the pure rotational (de)excitation of SiO by collision with He are obtained from close-coupling quantum scattering calculations of inelastic cross sections. The SiO-He potential energy surface is also employed to compute rate coefficients for the rotational (de)excitation of SiO by collision with para-H 2 ( j = 0). Results. Rate coefficients for rotational levels up to j = 26 and kinetic temperatures in the range 10-300 K are obtained for the SiO-He colliding system. The large asymmetry of the SiO-He potential energy surface induces a propensity rule that favours odd ∆ j transitions over even ∆ j. The estimated values of the SiO-para-H 2 ( j = 0) rate coefficients are compared with those of Turner et al. (1992) for the twenty first rotational levels. As a result of significant differences between the SiO-He interaction potentials employed in the two studies, the rate coefficients are found to differ by a factor 2.5-5 for the main rotational transitions, whatever the temperature range.

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Section: Features Of the Pesmentioning

confidence: 99%

Rotational excitation of SiO by collisions with helium

Dayou

Balança

2006

A&A

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“…Earlier approaches to polarizability calculation were made using finite-field fourth-order many body perturbation theory, 20 the finite perturbation method, 21 core polarization potential added to the Hamiltonian in SCF and CI calculations, 22 or time-dependent coupled Hartree -Fock theory. 23 The link between dipole polarizabilities and oscillator strengths of resonance transitions has been pointed out quite recently by Reshetnikov et al 24 In our work, the Oxford code (GRASP Multi-Configuration Dirac-Fock (MCDF)) was used to obtain wave functions and energies of the highly excited Be-like C states included in Eq.…”

Section: Methods Of Calculation and Resultsmentioning

confidence: 99%

Static and dynamic polarizability for C2+ in Rydberg states

Stǎncǎlie

2015

AIP Advances

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This work presents results from a non-perturbative calculation of dynamic polarizability of C III ions in 1s 2 2sns ( 1 S e ) Rydberg states. We employ a two-state model for dressed atomic states to investigate the effect of the frequency-dependent polarizability of optically dressed 1s 2 2sns( 1 S e ) states (n = 5 − 12) on transitions to nearby states (1s 2 2pns( 1 P 1 o )). Our model calculation results indicate that the resonance structure of the polarizabilities is entirely captured by the transition terms whereas the free electron polarizability only provides a smooth background. The resonance structure is evident in the plots and the widths increase with increasing principal quantum number. This work refers to highly excited 1s 2 2sns ( 1 S) Rydberg states, embedded in the electric dipole field of the 2s -2p core transition in Li-like C 3+ ion. The contributions of the individual transitions to the static polarizabilities of these Rydberg states are obtained from the use of the sum-over-state method. To this aim, both the C 2+ ground state and the C 3+ target state energies have been carefully calculated based on the configuration interactions method implemented in the General-purpose Relativistic Atomic Structure Package. Agreement is reasonably good with existing data wherever available. These results are believed to be the first such values for this system and will be important for ionic spectroscopy and plasma diagnostics. C 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

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“…Analytical A 0 basis set expansions have been employed recently for the evaluation of atomic clD figures. Werner and Meyer [27] as well as Reinsch and Meyer [28] used the coupled-electron-pair approximation based on pseudonatural orbital configurations (PNO-CEPA) to determine static dipole polarizabilities of the atoms of the first two rows. Complete active space (CAS) SCF and externally contracted multireference configuration interaction (CI) studies are available for a few light atoms [29,30].…”

Section: Introductionmentioning

confidence: 99%

“…We will compare our theoretical aD parameters with the PNO-CEPA data of the Refs. [27] and [28], respectively, as well as with experimental tiD elements available for Li [39]; N , O [40]; Na,K [41] and Ca (cited in Ref. 1281).…”

Section: Introductionmentioning

confidence: 99%

An Orbital Fragmentation of Static Dipole Polarizabilities of Atoms of the First Three Rows. Ground State and Valence State Properties

Schmidt

Böhm

Weiß

1985

Ber Bunsenges Phys Chem

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Chemical Bond f Quantum MechanicsWithin an ensemble averaged variant of the local density approximation (LDA) a computational framework is developed that allows for a straightforward orbital resolution of atomic static dipole polarizabilities tiD. The accuracy of the method as well as its computational expenditure are roughly comparable with numerical coupled Hartree-Fock (CHF) variants. The calculated values for the ground state configurations of the atomic species of the first three rows (Li-F, Na-CI, K-Br) are in good agreement with the results of recently published highly sophisticated theoretical calculations based on LCAO-type expansions (e. g. PNO-CEPA) and are also close to precise

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Finite perturbation calculation for the static dipole polarizabilities of the atoms Na through Ca

Cited by 248 publications

References 10 publications

Rotational excitation of SiO by collisions with helium

Rotational excitation of SiO by collisions with helium

Static and dynamic polarizability for C2+ in Rydberg states

An Orbital Fragmentation of Static Dipole Polarizabilities of Atoms of the First Three Rows. Ground State and Valence State Properties

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