Radiative transition parameters of the band system

Laher, Russ R.; Khakoo, M. A.; Kuzmanović, M.; Bojović, V.; Antic‐Jovanović, A.

doi:10.1016/j.jqsrt.2010.09.009

Cited by 5 publications

(4 citation statements)

References 20 publications

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“… a Energies are given in electronvolts. b Experimental data in gas phase. − c Experimental data in neon matrices …”

Section: Resultsmentioning

confidence: 99%

Assessment of the Performance of Long-Range-Corrected Density Functionals for Calculating the Absorption Spectra of Silver Clusters

Rabilloud

2013

J. Phys. Chem. A

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We assess the accuracy of several long-range-corrected (LC-) density functionals for the prediction of absorption spectra of silver clusters by time-dependent density functional theory. Several types of LC-functionals, with the exact Hartree-Fock exchange at long-range, are used: those applying the long-range correction to a standard GGA-type functional (LC-BP86, LC-ωPBE) or to a local meta-GGA functional (LC-M06L) and two global hybrid functionals (CAM-B3LYP and ωB97x). The spectra calculated with those density functionals are in good agreement with the recent accurate experimental measurements. We show that CAM-B3LYP and ωB97x are some of the most accurate functionals for evaluating the electronic excitation energies, while LC-M06L is more effective in reducing the occurrence of spurious states. The long-range correction appears to be essential in describing the absorption spectra of large clusters. The description of the plasmon-like band with LC functionals as transitions associated with excitations from s orbitals to s + p orbitals is in fairly good agreement with the classical interpretation as a collective excitation of valence s electrons.

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“… a Energies are given in electronvolts. b Experimental data in gas phase. − c Experimental data in neon matrices …”

Section: Resultsmentioning

confidence: 99%

Assessment of the Performance of Long-Range-Corrected Density Functionals for Calculating the Absorption Spectra of Silver Clusters

Rabilloud

2013

J. Phys. Chem. A

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“…As above, we are interested in the ground 1 Σ g + state, which, at the dissociation limit, separates into two Ag atoms with 2 S ([Kr] 4d 10 5s 1 ) electronic configurations. The ground state of this dimer, like that of Cu 2 , has been the subject of extensive experimental and theoretical investigations (see, e.g., refs , − , and − . Note that the majority of the available experimental investigation corresponds to the mixed 107,109 Ag 2 dimer, which is about twice as abundant as the 107 Ag 2 one.…”

Section: Resultsmentioning

confidence: 99%

“…The coinage metal dimers Cu 2 , Ag 2 , and Au 2 serve as test systems for our CCSD, CCSD(T), and CR-CC(2,3) calculations. Prior experimental and theoretical investigations of these systems have yielded reliable energetics and spectroscopic parameters (see refs and − for selected examples), and it has been shown, especially for the heavier dimers, that relativistic effects can significantly change the description of the PECs. Previous CC calculations on these systems ,− ,,,,, have provided accurate results, but these studies relied on the use of effective core potentials (ECPs) or the frozen-core approximation and thus correlated only the valence and semicore electrons.…”

Section: Introductionmentioning

confidence: 99%

Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections

Yuwono,

Li,

Zhang

et al. 2024

J. Phys. Chem. A

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We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the CCSD(T) and the completely renormalized (CR) CC(2,3) approaches are demonstrated by performing all-electron computations of the potential energy curves and spectroscopic constants of copper, silver, and gold dimers in their ground electronic states. Spin−orbit coupling effects captured via the 1eX2C framework are shown to be crucial for recovering the correct shape of the potential energy curves, and the correlation effects due to triples in these systems change the dissociation energies by about 0.1−0.2 eV or about 4−7%. We also demonstrate that relativistic effects and basis set size and contraction scheme are significantly more important in Au 2 than in Ag 2 or Cu 2 .

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“…The radiative transition parameters such as the Einstein coefficients, radiative lifetimes, Franck-Condon factors, r-Centroids, electronic transition moments, etc. have been calculated for many diatomic molecules such as NO [28], ZrO [29] and Ag 2 [30]. A correlation between Franck-Condon factors and average internuclear separations for diatomic molecules such as H 2 , N 2 , CO, I 2 and HF has been observed [31].…”

Section: Introductionmentioning

confidence: 96%

Fourier Grid Hamiltonian Method for calculating the Einstein coefficients, Franck–Condon factors, r-Centroids, average internuclear separations and radiative lifetimes for N2 and CO molecules

Dixit

Srivastava²,

Tembe

2015

Journal of Computational Science

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Radiative transition parameters of the band system

Cited by 5 publications

References 20 publications

Assessment of the Performance of Long-Range-Corrected Density Functionals for Calculating the Absorption Spectra of Silver Clusters

Assessment of the Performance of Long-Range-Corrected Density Functionals for Calculating the Absorption Spectra of Silver Clusters

Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections

Fourier Grid Hamiltonian Method for calculating the Einstein coefficients, Franck–Condon factors, r-Centroids, average internuclear separations and radiative lifetimes for N2 and CO molecules

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