Location of muonium and hydrogen in C60 fullerene and associated electronic structure and hyperfine properties

Donzelli, O.; Briere, Tina Marie; Das, T. P.

doi:10.1007/bf02150166

Cited by 12 publications

(18 citation statements)

References 39 publications

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“…The near equality of the two sets of CH distances suggests that the positions obtained for the three hydrogens are expected to be representative of the complete cocaine molecule. The use of the STO-3G approximation is expected to give reasonably accurate bond distances, and in particular for C 60 fullerene it has been shown to lead to about 1 to 2 percent agreement [18] with experiment and theoretical results [19] involving much larger basis sets. One can therefore consider our calculated positions for H (22), H (23) and H (24) to be suitable ones to use in place of the corresponding published experimental values.…”

Section: Methodsmentioning

confidence: 90%

Nitrogen Nuclear Quadrupole Interactions in RDX, β-HMX and Cocaine Systems

Pati

Das

Ray

1997

Zeitschrift Für Naturforschung A

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Using the Hartree-Fock-Roothaan procedure, the nuclear quadrupole interactions (NQI) of the 14 N (/ = 1) nucleus in the energetically important molecules RDX, ß-HMX and the physiologically important molecule Cocaine, are studied. The coupling constants (e 2 q Q) and asymmetry parameters (r\) for the three ring nitrogens in RDX are found to 0.556 and 0.562, respectively, in 2 q Q and 0.0395 for rj. Possible reasons for the small remaining differences between theory and experiment in e 2 q Q and t] for all three systems and the significant differences in trends over the three nitrogens in RDX between theory and experiment are discussed. Also, the calculated quadrupole interaction parameters for the 14 N nuclei in the N0 2 groups outside the ring for both RDX and ß-HMX are presented with the hope that they will be measured in the future to provide a more complete understanding of the electron distributions in these systems.

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Section: Methodsmentioning

confidence: 90%

Nitrogen Nuclear Quadrupole Interactions in RDX, β-HMX and Cocaine Systems

Pati

Das

Ray

1997

Zeitschrift Für Naturforschung A

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“…Thus, in our earlier work on cocaine it has been observed that the hydrogen positions obtained by minimization of the total Hartree-Fock energy using STO-3G basis functions differ by less than 1% from the hydrogen positions obtained 16 by combining the X-ray diffraction data with threedimensional Patterson analysis. Also in C 60 , it has been seen 15 that the STO-3G basis set led to C-C bond distances within 1-2% of experimental results.…”

Section: Methodsmentioning

confidence: 99%

Theory of Electronic Structure and Nuclear Quadrupole Interactions in Heroin

1998

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A first principle investigation has been carried out for the electric field gradient tensor at the 14N nucleus in heroin (C21H23NO5) using the Hartree−Fock−Roothaan procedure for determination of the electronic structure employing atomic coordinates based on available X-ray diffraction data. The hydrogen positions were not available from experiment and were determined by energy optimization in our investigations. Our calculated quadrupole coupling constant e 2 qQ for 14N was found to be −4.906 MHz, the magnitude being in good agreement with the corresponding recently available magnitude of 5.3163 MHz from nuclear quadrupole resonance measurements. The value of the asymmetry parameter η was found to be 0.054, the smallness of its size being in agreement with that of the experimental value of 0.028. Possible sources that could further improve the quantitative agreement between theory and experiment are discussed. The quadrupole interaction parameters for the 17O and 2H nuclei are presented with the hope that experimental values for them will become available in the future, which would allow a comprehensive comparison between theory and experiment for all the nuclei in heroin, enabling a thorough test of the calculated electron distribution in the molecule.

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“…In general, due to the existence of unpaired electrons, there are attractive fundamental interests in such systems. These include long spin relaxation times in N@C 60 [27] while enhancement and diminution in hyperfine coupling, respectively, in P@C 60 [28] and exotic muonium@C 60 [29]. In this article, therefore, a prototypical open-shell system of Cl@C 60 has been considered for the first time to capture its ICD processes along the photoionization route.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

De,

Ali,

Manson

et al. 2021

Preprint

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Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C 60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study of an open shell atom in a fullerene cage. Three classes of resonances are probed: (i) Cl inner vacancies decaying through C 60 outer continua, (ii) C 60 inner vacancies decaying through Cl outer continua, and (iii) inner vacancies of either system decaying through the continua of Cl-C 60 hybrid levels, the hybrid Auger-ICD resonances. Comparisons with Ar@C 60 results reveal that the properties of hybrid Auger-ICD resonances are affected by the extent of level hybridization.

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Location of muonium and hydrogen in C60 fullerene and associated electronic structure and hyperfine properties

Cited by 12 publications

References 39 publications

Nitrogen Nuclear Quadrupole Interactions in RDX, β-HMX and Cocaine Systems

Nitrogen Nuclear Quadrupole Interactions in RDX, β-HMX and Cocaine Systems

Theory of Electronic Structure and Nuclear Quadrupole Interactions in Heroin

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

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