Potential energy curve of Be2 in its ground electronic state

Špirko, V.

doi:10.1016/j.jms.2005.11.012

Cited by 32 publications

(17 citation statements)

References 14 publications

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“…However, the discrepancy is not really due to the experimental error but mostly due to theoretical assumptions used to extract the dissociation energy. In fact, in 2006 Spirko [41] combined the experimental data of Bondybey with the best theoretical potential energy curve available at the time and refined the result to 923 cm −1 which is much closer to the recent theoretical findings. In 2009 a new experiment was performed by Merritt et al [42] and the interaction energy was found to be 929.7 ± 2.0 cm −1 .…”

Section: Introductionsupporting

confidence: 67%

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

et al. 2015

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In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration interaction calculations combined with high-level coupled cluster correction for inner-shell effects. Newly developed STOs basis sets, ranging in quality from double to sextuple zeta, are used in these computations. Principles of their construction are discussed and several atomic benchmarks are presented. Relativistic effects of order α 2 are calculated perturbatively by using the Breit-Pauli Hamiltonian and are found to be significant. We also estimate the leading-order QED effects. Influence of the adiabatic correction is found to be negligible. Finally, the interaction energy of the beryllium dimer is determined to be 929.0 ± 1.9 cm −1 , in a very good agreement with the recent experimental value. The results presented here appear to be the most accurate ab-initio calculations for the beryllium dimer available in the literature up to date and probably also one of the most accurate calculations for molecular systems containing more than four electrons.

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Section: Introductionsupporting

confidence: 67%

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

et al. 2015

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“…Our theoretical calculations of the potential energy curves for Be 2 and Be 2 + were an extension of the previous work by several groups, 3,5,10,15,19,20,23 and were undertaken in order to refine the current best estimate for the theoretical IE, examine the reason for the unusual vibrational intervals of the (2) 3 P g state, and to estimate the spin-orbit coupling constants of the (2) 3 P g and (3) 3 P g states. A balanced description of the Be 2 electronic wavefunction can be achieved with multireference CI using the orbitals and reference configurations from a CASSCF calculation.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…Most recently a new potential energy curve for Be 2 has been constructed by adjusting an r 12 -MRCI ab initio potential to fit the available experimental data. 10 This analysis yielded a dissociation energy of D e = 923 cm À1 .…”

Section: Introductionmentioning

confidence: 99%

“…Only within the last fifteen years have computational methods including configuration interaction and employing large basis sets become accurate enough to permit meaningful quantitative comparisons of theoretical results with experiment. [2][3][4][5][6][7][8][9][10][11] Experimental observation of Be 2 has proved to be challenging, and up to now only a handful of studies of the dimer have appeared. 3,[12][13][14] The lack of experimental studies for Be 2 is, in part, a result of the difficulty in obtaining the dimer in the gas phase.…”

Section: Introductionmentioning

confidence: 99%

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The ionization energy of Be2, and spectroscopic characterization of the (1)3Σ+u, (2)3Πg, and (3)3Πg states

Merritt

Kaledin

Bondybey³

2008

Phys. Chem. Chem. Phys.

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Low lying electronic states of the beryllium dimer were investigated by laser induced fluorescence (LIF) and resonance enhanced multiphoton ionization (REMPI) techniques. Be(2) was formed by pulsed laser ablation of Be metal in the presence of helium carrier gas, followed by a free jet expansion into vacuum. Several previously unobserved states of the dimer were characterized. These included transitions of the triplet manifold (2)(3)Pi(g) <-- (1)(3)Sigma(u)+ and (3)(3)Pi(g) <-- (1)(3)Sigma(u)+, for which rotationally resolved bands were obtained. In addition, transitions to the v' = 10-18 vibrational levels of the A (1)Pi(u) state were recorded. Photoionization efficiency (PIE) measurements were used to determine an accurate ionization energy (IE) for Be(2) of 7.418(5) eV and the term energy for (1)(3)Sigma(u)+. Above the ionization threshold the PIE spectrum was found to be highly structured, consisting of overlapping Rydberg series that converged on excited vibrational levels of Be(2)+. Analysis of these series yielded a vibration frequency for the X(2)Sigma(u)+ state of 498(20) cm(-1). The bond dissociation energy for Be(2)+, deduced from the IE measurement, was 16 072(40) cm(-1). Multi-reference configuration interaction (MRCI) calculations were carried out for Be(2) and Be(2)+, yielding results that were in excellent agreement with the experimental observations.

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“…Many theoretical [1][2][3][4][5][6][7][8] and experimental investigations [9][10][11][12][13][14][15] have been done in the last decades to improve our knowledge about this atom. Moreover, despite this apparent simplicity of the electronic structure and a huge amount of investigations, there is no clear understanding even of the beryllium smallest cluster, namely the beryllium dimer.…”

Section: Introductionmentioning

confidence: 99%

Coupled Cluster and Quantum Monte-Carlo potential energy curves of the ground state of Be 2 and Be 2 + molecules

Nasiri

Zahedi

2017

Computational and Theoretical Chemistry

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Potential energy curve of Be2 in its ground electronic state

Cited by 32 publications

References 14 publications

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

The ionization energy of Be2, and spectroscopic characterization of the (1)3Σ+u, (2)3Πg, and (3)3Πg states

Coupled Cluster and Quantum Monte-Carlo potential energy curves of the ground state of Be 2 and Be 2 + molecules

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