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Author(s):  
Kento Minamikawa ◽  
Shun Sarugaku ◽  
Masashi Arakawa ◽  
Akira Terasaki

Correction for ‘Electron counting in cationic and anionic silver clusters doped with a 3d transition-metal atom: endo- vs. exohedral geometry’ by Kento Minamikawa et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp04197e.


Author(s):  
Robert C. Chapleski ◽  
Azhad U. Chowdhury ◽  
Kyle R. Mason ◽  
Robert L. Sacci ◽  
Benjamin Doughty ◽  
...  

Correction for ‘Interfacial acidity on the strontium titanate surface: a scaling paradigm and the role of the hydrogen bond’ by Robert C. Chapleski, Jr. et al., Phys. Chem. Chem. Phys., 2021, 23, 23478–23485, DOI: 10.1039/D1CP03587H.


Author(s):  
X. H. Zheng ◽  
J. X. Zheng

In superconductors, scattered electrons cover the entire surface of the Fermi sphere (circle in the figure, valency = 3). In the MP scheme in the article concerned, the shaded wedge confines coverage, causing errors in results.


Author(s):  
Yury A. Budkov ◽  
Nikolai N. Kalikin ◽  
Andrei L. Kolesnikov

Correction for ‘Electrochemistry meets polymer physics: polymerized ionic liquids on an electrified electrode’ by Yury A. Budkov et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp04221a.


Author(s):  
Mingyang Du ◽  
Zihan Zhang ◽  
Hao Song ◽  
Hongyu Yu ◽  
Tian Cui ◽  
...  

For the metal hydride MoH11, more than 60% of the electron–phonon coupling (λ) is contributed by hydrogen which leads to a diminishing role of the umklapp phonons.


Computation ◽  
2021 ◽  
Vol 9 (9) ◽  
pp. 95
Author(s):  
Tommaso Nottoli ◽  
Filippo Lipparini

A recent computational paper (Kalita et al., Phys. Chem. Chem. Phys. 2020, 22, 24178–24180) reports the existence of a quadruple bond between a carbon and an iron atom in the FeC(CO)3 molecule. In this communication, we perform several computations on the same system, using both density functional theory and post-Hartree–Fock methods and find that the results, and in particular the Fe-C bond length and stretching frequency depend strongly on the method used. We ascribe this behavior to a strong multireference character of the FeC(CO)3 ground state, which explains the non-conclusive results obtained with single-reference methods. We therefore conclude that, while the existence of a Fe-C quadruple bond is not disproved, further investigation is required before a conclusion can be drawn.


2021 ◽  
Author(s):  
Aleksander Jaworski ◽  
Niklas Hedin

Methane has been successfully encapsulated within cages of C<sub>60</sub> fullerene, and it is an appropriate model system to study confinement effects. Its chemistry and physics is also relevant for theoretical model descriptions. Here we provided insights into intermolecular interactions and predicted spectroscopic responses of the CH<sub>4</sub>@C<sub>60</sub> complex and compared with results from other methods and with literature data. Local energy decomposition analysis (LED) within the domain-based local pair natural orbital coupled cluster singles, doubles, and perturbative triples (DLPNO-CCSD(T)) framework was used, and an efficient protocol for studies of endohedral complexes of fullerenes is proposed. This approach allowed us to assess energies in relation to electronic and geometric preparation, electrostatics, exchange, and London dispersion for the CH<sub>4</sub>@C<sub>60</sub> endohedral complex. The calculated stabilization energy of CH<sub>4</sub> inside the C<sub>60</sub> fullerene was −13.5 kcal/mol and its magnitude was significantly larger than the latent heat of evaporation of CH<sub>4</sub>. Evaluation of vibrational frequencies and polarizabilities of the CH<sub>4</sub>@C<sub>60</sub> complex revealed that the infrared (IR) and Raman bands of the endohedral CH<sub>4</sub> were essentially “silent” due to dielectric screening effect of the C<sub>60</sub>, which acted as a molecular Faraday cage. Absorption spectra in the UV-Vis domain and ionization potentials of the C<sub>60</sub> and CH<sub>4</sub>@C<sub>60</sub> were predicted. They were almost identical. The calculated <sup>1</sup>H/<sup>13</sup>C NMR shifts and spin-spin coupling constants were in very good agreement with experimental data. In addition, reference DLPNO-CCSD(T) interaction energies for complexes with noble gases<br>([email protected] ; Ng = He, Ne, Ar, Kr) were calculated. The values were compared with those derived from supermolecular MP2/SCS-MP2 calculations and estimates with London-type formulas by Pyykkö and coworkers [Phys. Chem. Chem. Phys., 2010, 12, 6187-6203], and with values derived from<br>DFT-based symmetry-adapted perturbation theory (DFT SAPT) by Hesselmann & Korona [Phys. Chem. Chem. Phys., 2011, 13, 732-743]. Selected points at the potential energy surface of the endohedral He<sub>2</sub>@C<sub>60</sub> trimer were considered. In contrast to previous theoretical attempts with the DFT/MP2/SCS-MP2/DFT-SAPT methods, our calculations at the DLPNO-CCSD(T) level of theory predicted the He<sub>2</sub>@C<sub>60</sub> trimer to be thermodynamically stable, which is in agreement with experimental observations.


2021 ◽  
Author(s):  
Aleksander Jaworski ◽  
Niklas Hedin

Methane has been successfully encapsulated within cages of C<sub>60</sub> fullerene, and it is an appropriate model system to study confinement effects. Its chemistry and physics is also relevant for theoretical model descriptions. Here we provided insights into intermolecular interactions and predicted spectroscopic responses of the CH<sub>4</sub>@C<sub>60</sub> complex and compared with results from other methods and with literature data. Local energy decomposition analysis (LED) within the domain-based local pair natural orbital coupled cluster singles, doubles, and perturbative triples (DLPNO-CCSD(T)) framework was used, and an efficient protocol for studies of endohedral complexes of fullerenes is proposed. This approach allowed us to assess energies in relation to electronic and geometric preparation, electrostatics, exchange, and London dispersion for the CH<sub>4</sub>@C<sub>60</sub> endohedral complex. The calculated stabilization energy of CH<sub>4</sub> inside the C<sub>60</sub> fullerene was −13.5 kcal/mol and its magnitude was significantly larger than the latent heat of evaporation of CH<sub>4</sub>. Evaluation of vibrational frequencies and polarizabilities of the CH<sub>4</sub>@C<sub>60</sub> complex revealed that the infrared (IR) and Raman bands of the endohedral CH<sub>4</sub> were essentially “silent” due to dielectric screening effect of the C<sub>60</sub>, which acted as a molecular Faraday cage. Absorption spectra in the UV-Vis domain and ionization potentials of the C<sub>60</sub> and CH<sub>4</sub>@C<sub>60</sub> were predicted. They were almost identical. The calculated <sup>1</sup>H/<sup>13</sup>C NMR shifts and spin-spin coupling constants were in very good agreement with experimental data. In addition, reference DLPNO-CCSD(T) interaction energies for complexes with noble gases<br>([email protected] ; Ng = He, Ne, Ar, Kr) were calculated. The values were compared with those derived from supermolecular MP2/SCS-MP2 calculations and estimates with London-type formulas by Pyykkö and coworkers [Phys. Chem. Chem. Phys., 2010, 12, 6187-6203], and with values derived from<br>DFT-based symmetry-adapted perturbation theory (DFT SAPT) by Hesselmann & Korona [Phys. Chem. Chem. Phys., 2011, 13, 732-743]. Selected points at the potential energy surface of the endohedral He<sub>2</sub>@C<sub>60</sub> trimer were considered. In contrast to previous theoretical attempts with the DFT/MP2/SCS-MP2/DFT-SAPT methods, our calculations at the DLPNO-CCSD(T) level of theory predicted the He<sub>2</sub>@C<sub>60</sub> trimer to be thermodynamically stable, which is in agreement with experimental observations.


2021 ◽  
Author(s):  
Clàudia Climent ◽  
Johannes Feist

<div> <div> <div> <p> </p><div> <div> <div> <p>In September 2020, we became aware that a comment (A. Thomas, L. Lethuillier-Karl, J. Moran and T. Ebbesen, 2020, DOI:10.26434/chemrxiv.12982358.v1.) on our recent paper (C. Climent and J. Feist, Phys. Chem. Chem. Phys., 2020, 22, 23545) had been posted to ChemRxiv. Since our attempts in October 2020 to reach out to the authors to discuss the points they raised did not receive a response as of April 2021, and the comment was not submitted as a formal comment to the original journal either, we here provide a brief reply based on the results that were already reported in our original manuscript. Most importantly, we show that we did not “presumably overlook” any data in the supplementary material of their original article, but that our results are actually fully consistent with those data. </p> </div> </div> </div> </div> </div> </div>


2021 ◽  
Author(s):  
Clàudia Climent ◽  
Johannes Feist

<div> <div> <div> <p> </p><div> <div> <div> <p>In September 2020, we became aware that a comment (A. Thomas, L. Lethuillier-Karl, J. Moran and T. Ebbesen, 2020, DOI:10.26434/chemrxiv.12982358.v1.) on our recent paper (C. Climent and J. Feist, Phys. Chem. Chem. Phys., 2020, 22, 23545) had been posted to ChemRxiv. Since our attempts in October 2020 to reach out to the authors to discuss the points they raised did not receive a response as of April 2021, and the comment was not submitted as a formal comment to the original journal either, we here provide a brief reply based on the results that were already reported in our original manuscript. Most importantly, we show that we did not “presumably overlook” any data in the supplementary material of their original article, but that our results are actually fully consistent with those data. </p> </div> </div> </div> </div> </div> </div>


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