Spectroscopy of low lying transitions of He confined in a fullerene cage

Chaudhuri, Supriya K.; Mukherjee, P. K.; Fricke, B.

doi:10.1140/epjd/e2016-70346-7

Cited by 9 publications

(17 citation statements)

References 57 publications

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“…The comparisons of E (0) , E m , and E D for all three types of SCP are demonstrated in Figure 5 for an overview. It is interestingly found that although our calculations on E (0) and E m are in good agreement with the predictions of Chaudhuri et al [56], the Darwin term E D , however, show opposite changes as varying the screening parameter. Similar situation is found on the Darwin term for all the ground states of H iso‐electronic sequence with both SCP and ECSCP.…”

Section: Resultssupporting

confidence: 90%

“…In the following discussion, we would like to take a detailed comparison with the predictions of Chaudhuri et al [56] who employed the basis‐set expansion method based on Slater‐type orbitals. The authors presented systematic investigations on individual relativistic correction terms for hydrogen‐like ions with Z = 6–22, in both SCP and ECSCP.…”

Section: Resultsmentioning

confidence: 99%

“…The three terms on the right‐hand side of the above formula are known as the relativistic mass correction (or the relativistic correction to kinetic energy) E m , the Darwin term E D , and the spin‐orbit coupling term E so , respectively. The more concrete form of these terms are given by [54, 56]

E_{m} = - \frac{1}{2 c^{2}} {(E^{(0)})}^{2} + \frac{1}{c^{2}} E^{(0)} (〈〉, V) - \frac{1}{2 c^{2}} (〈〉, V^{2}),

E_{D} = \frac{1}{8 c^{2}} (〈〉, \nabla^{2} V) = ({, \begin{array}{l} - \frac{λ^{2} Z}{8 c^{2}} (〈〉, \frac{e^{- italicλr}}{r}) + \frac{Z}{8 c^{2}} (〈〉, \frac{δ (r)}{r^{2}}), & for SCP, \\ - \frac{λ^{2} Z}{4 c^{2}} (〈〉, \frac{e^{- λr} \sin (italicλr)}{r}) + \frac{Z}{8 c^{2}} (〈〉, \frac{δ (r)}{r^{2}}), & for ECSCP, \\ \frac{λ^{2} Z}{8 c^{2}} (〈〉, \frac{e^{- λr}}{{((), 1 - e^{- italicλr})}^{2}} ((), \frac{2}{r} - \frac{λ ((), 1 + e^{- italicλr})}{1 - e^{- italicλr}})) + \frac{Z}{8 c^{2}} (〈〉, \frac{δ (r)}{r^{2}}), & for HP, \end{array})

and

…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…The effectiveness of the direct perturbation theory is then confirmed by the same author [55] for hydrogen‐like ions with nuclear charge up to 40, through a comparison with the fully relativistic calculations of the Dirac equation. The most recent work of Chaudhuri et al [56] solved the non‐relativistic energies and the first‐order relativistic corrections by expanding the system wave function in terms of Slater‐type orbitals which, to the best of our knowledge, is the first investigation on the individual contribution of the three relativistic terms on atomic structure under screening confinements. The variations of relativistic mass correction, Darwin term, and spin‐orbit splitting for the ground as well as the first two p ‐wave excited states of hydrogen‐like ions (from C 5+ to Ti 21+ ) embedded in both SCP and ECSCP are provided for a wide range of screening parameters.…”

Section: Introductionmentioning

confidence: 99%

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High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials

Xie

Jiao

Liu

et al. 2021

Int J of Quantum Chemistry

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The first-order relativistic corrections to the non-relativistic energies of hydrogen-like atom embedded in plasma screening environments are calculated in the framework of direct perturbation theory by using the generalized pseudospectral method. The standard Debye-Hückel potential, exponential cosine screened Coulomb potential, and Hulthén potential are employed to model different screening conditions and their effects on the eigenenergies of hydrogen-like atoms are investigated. The relativistic corrections which include the relativistic mass correction, Darwin term, and the spin-orbit coupling term for both the ground and excited states are reported as functions of screening parameters. Comparison with previous theoretical predictions shows that both the relativistic mass correction and spin-orbit coupling obtained in this work are in good agreement with previous estimations, while significant discrepancy and even opposite trend is found for the Darwin term. The overall relativisticcorrected system energies predicted in this work, however, are in good agreement with the fully relativistic calculations available in the literature. We finally present the scaling law of the first-order relativistic corrections and discuss the validity of the direct perturbation theory with respect to both the nuclear charge and the screening parameter.

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Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

E_{m} = - \frac{1}{2 c^{2}} {(E^{(0)})}^{2} + \frac{1}{c^{2}} E^{(0)} (〈〉, V) - \frac{1}{2 c^{2}} (〈〉, V^{2}),

E_{D} = \frac{1}{8 c^{2}} (〈〉, \nabla^{2} V) = ({, \begin{array}{l} - \frac{λ^{2} Z}{8 c^{2}} (〈〉, \frac{e^{- italicλr}}{r}) + \frac{Z}{8 c^{2}} (〈〉, \frac{δ (r)}{r^{2}}), & for SCP, \\ - \frac{λ^{2} Z}{4 c^{2}} (〈〉, \frac{e^{- λr} \sin (italicλr)}{r}) + \frac{Z}{8 c^{2}} (〈〉, \frac{δ (r)}{r^{2}}), & for ECSCP, \\ \frac{λ^{2} Z}{8 c^{2}} (〈〉, \frac{e^{- λr}}{{((), 1 - e^{- italicλr})}^{2}} ((), \frac{2}{r} - \frac{λ ((), 1 + e^{- italicλr})}{1 - e^{- italicλr}})) + \frac{Z}{8 c^{2}} (〈〉, \frac{δ (r)}{r^{2}}), & for HP, \end{array})

and

…”

Section: Theoretical Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials

Xie

Jiao

Liu

et al. 2021

Int J of Quantum Chemistry

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“…Therefore, there is need to use accurate quantum chemical methods as well as polarizable force fields in a hybrid framework, to accurately predict the VIEs or vertical detachment energies (VDEs) of the NABs and nucleotides. In this work, we have used EOM‐IP‐CCSD in a hybrid framework with effective fragment potential (EFP) as the polarizable MM method, to study the effect of both microsolvation and bulk solvation. EFP considers the solvent molecules as discrete entities and is able to capture the important specific interactions, as well as the long‐range electrostatics and polarization effects.…”

Section: Introductionmentioning

confidence: 99%

Effect of solvation on the ionization of guanine nucleotide: A hybrid QM/EFP study

2017

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Ionization of nucleobases is affected by their biological environment, which includes both the effect of adjacent nucleotides as well as the presence of water around it. Guanine and its nucleotide have the lowest ionization potentials among the various DNA bases. Therefore, the threshold of ionization is dependent on that of guanine and its characterization is crucial to the prediction of interaction of light with DNA. We investigate the effect of solvation on the vertical ionization energies (VIEs) of guanine and its nucleotide. In this work, we have used hybrid quantum mechanics/molecular mechanics (QM/MM) approach with effective fragment potential as the MM method of choice and equation-of-motion coupled-cluster for ionization potential with singles and doubles (EOM-IP-CCSD) as the QM method. The performance of the hybrid scheme with respect to the full QM method shows an accuracy of ≤ 0.02-0.04 eV. The lowest few ionizations of the nucleotide are found to be from different parts of the moiety, that is, the nucleic acid base, phosphate, or sugar, and these ionization energies are very closely spaced giving rise to a very complicated spectrum. Furthermore, microsolvation has large effects on these ionizations and can lead to red or blue shift depending on the position of the water molecule. Even a single water molecule can change the order of ionized states in the nucleotide. The VIEs of the bulk solvated chromophores are predicted and compared to existing experimental spectra. The predominant role of polarization in the solvatochromic shift is noticed. © 2017 Wiley Periodicals, Inc.

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A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene’s voids

Chaudhuri

Mukherjee

et al. 2017

The Journal of Chemical Physics

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A relativistic study of spectroscopic properties of the endohedral fullerenes Ng@C (where Ng = He, Ne and q=0,±1,±2 are the charges) associated with the C molecule has been done using the equation of motion coupled cluster (EOM-CC) methodology. Specific properties estimated are the transition energies, dipole oscillator strengths, and transition probabilities for the low-lying excitations 1s(S) → 1snp (P) (n = 2, 3, 4) for He@C and 1s2s2p (S) → 1s2s2pns∕nd (P) (n = 3, 4) for Ne@C, which have been compared with those for the isolated atom to depict the confinement effect of the host molecule on the encapsulated atom. This is accomplished by introducing an effective potential to the atomic Hamiltonian induced by the fullerene moiety and its charge. The EOM-CC results have been compared with those estimated with the random phase approximation (and configuration interaction singles) to understand the effect of electron correlation under such confinement. The systematic and interesting behavior of the properties is highlighted indicating the effect of fullerene cage potential on the redistribution of electron density of the guest atom.

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Spectroscopy of low lying transitions of He confined in a fullerene cage

Cited by 9 publications

References 57 publications

High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials

High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials

Effect of solvation on the ionization of guanine nucleotide: A hybrid QM/EFP study

A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene’s voids

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