Comment on “Calculation of Two-Center Nuclear Attraction Integrals over Integer and Noninteger n-Slater-Type Orbitals in Nonlined-Up Coordinate Systems”

Recently published formulas for the calculation of two-center nuclear attraction integrals (T. Özdoan, S. Gümü and M. Kara, J. Math. Chem. 33 (2003) 181) are critically analyzed. It is shown that the analytical relations presented in this work are not original and they can easily be derived by means of a simple algebra from the formulas for overlap integrals, their rotation coefficients and expansion of the product of two normalized associated Legendre functions in elliptical coordinates published in our papers (I.I. Guseinov, J. Phys. B 3 (1970) 1399; Phys. Rev. A 32 (1985) 1864; J. Mol. Struct.: Theochem 336 (1995) 17).     

Calculation of Two-center Nuclear Attraction Integrals over Slater Type Orbitals in Molecular Coordinate System

A closed analytical relation is derived for the two-center nuclear attraction integrals over Slater type orbitals (STOs) in terms of binomial coefficients. This formula can be used in highly accurate calculations of the nuclear attraction integrals. The relationships obtained are valid for arbitrary values of quantum numbers and screening constants of STOs and location of nuclei.     

Evaluation of Two-center One- and Two-electron Integrals over Slater Type Orbitals

A formulation previously presented by the authors for coulomb integrals was generalized to other two-center integrals, except exchange integral. Within this frame, molecular integrals were expressed in terms of some new functions closely related to the well-known incomplete gamma functions and these functions recursively evaluated. Special issues arising in the case of hybrid integrals were addressed, and the results were compared with the ones found in the literature.     

Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3− Cluster”

We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na⁻:→BH₃ dative bond in the recently synthesized NaBH₃⁻ cluster. Our conclusion remains the same as that in our original paper ( https://doi.org/10.1002/anie.201907089 and https://doi.org/10.1002/ange.201907089 ). This conclusion is additionally supported by the energetic pathways and NBO charges calculated at UCCSD and CASMP2(4,4) levels of theory. We also discussed the suitability of the Laplacian of electron density (QTAIM) and Adaptive Natural Density Partitioning (AdNDP) method for bond type assignment. It seems that AdNDP yields more sensible results. This discussion reveals that the complex realm of bonding is full of semantic inconsistencies, and we invite experimentalists and theoreticians to elaborate this topic and find solutions incorporating different views on the dative bond.     

Comment on “On the ‘simple check’ of electrocapillarity” by AY Gokhshtein

It is shown that the so-called “equation of solid-state electrocapillarity” derived by Gokhshtein from the simplest thermodynamic model, earlier used by Lippmann, is an incorrect modification that is returned to the classic Lippmann equation if to take into account the usual definition of differential capacity of the electrical double layer. Consequently, Gokhshtein’s experiments can actually confirm only the validity of the Lippmann equation (with deviations caused by physicochemical processes in the double layer, which could not be taken into account in the thermodynamic equations). The thermodynamic model is insufficient for the interpretations of these experimental results, whose understanding requires physical models of the different phenomena occurring at the electrode surface.     

Comment on “Validation of specificity in doping control: problems and prospects”

The paper contains a reply to ‘Validation of specificity in doping control: problems and prospects’ by N. M. Faber. Dr. Faber charges the work of anti-doping scientists of the use inappropriate methods. The allegations refer to the procedure of substance identification which according to Dr. Faber is based on subjective criteria (“visual inspection”). We demonstrate that by contrast it represents an objective, logically sound, and clearly defined procedure which strictly follows the logic of scientific reasoning.     

Comment on “Photochemical Activities of N-Nitroso Carboxamides and Sulfoximides and Their Application to DNA Cleavage”

This Correspondence reports on a structural and mechanistic misinterpretation of an observed EPR spectrum, a misleading presentation of DNA cleavage data, and the physicochemically unsupported assignment of nitric oxide as a major DNA cleaving agent in the article cited in the title.     

“Comment” on the Reply to the Paper “On the Elber–Karplus Reaction Path-Following Method and Related Procedures”

The flaws in the Reply [1] to our paper [2] have been pointed out. Elber and Karplus (EK) have not disproved our irrefutable global statement that the energy average cannot be minimized which rebuts the theoretical background of EK-type calculations. Another statement of ours has shown that even a curve for which the average energy is locally minimal for all directional perturbations in the sense of classical variational calculus cannot be identical with the reaction path (RP) defined as a steepest descent path (SDP). EK found an error in the early preprint of our theoretical paper [3] and because of this error they qualified our correct variational statement as false for all the SDPs consisting of a straight line each. Mixing global and variational arguments, EK refuted our criticism in a logically incorrect manner. In this Comment we prove that both of our earlier statements invariably remain in force and the criticism included in those has been as well-established and solid as was before.     

Comment on “Theoretical Investigations on Geometrical and Electronic Structures of Silver Clusters”

We would like to make a few comments on the results reported in a recent paper in this journal by Tsuneda, J. Comput. Chem, 2019, 40, 206. The structures of some pure silver clusters were not correctly assigned. © 2019 Wiley Periodicals, Inc.     

Reply to comment by farnell and ogilvie on “ab initio calculations of doublet states of NH+”

The effects of perturbation due to the spin-orbit interactions between the X ²Π and a⁴Σ⁻ states on the X-A²Σ⁻ and X-B ²Δ transition moments of NH⁺ are investigated.     

Comment on “The Nonlinear Decrement in Static Permittivity of Electrolytes in High-Polarity Solvents”

Journal of Solution Chemistry - In a recent article [J. Solution Chem. 50, 105 (2021)], Le and Tran discussed the nonlinear decrement of static permittivity of electrolyte solutions described by...     

Comment on “Vibrational spectra of isomeric pyridinic carboxylic acids in solid state and in solution and their SERS studies in silver soil”

A recent claim that the solid pyridine(mono)carboxylic acids are composed of associated centrosymmetric (RCO₂H)₂ bimolecules is unfounded and incorrect. For solid picolinic acid (a hitherto not wholly solved problem), an ionic structure, NC₅H₄-2-CO⁻₂.2′-HO₂CC₅H₄N⁺H, is put forward here.     

Prompt gamma activation analysis and time of flight neutron diffraction on ‘black boxes’ in the ‘Ancient Charm’ project

The aim of the ‘Ancient Charm’ project is combining neutron tomography, prompt gamma activation analysis, time of flight neutron diffraction and neutron resonance transmission to generate elemental, and phase compositions of complex museum objects in 3D. To develop a protocol for such investigations, complex test samples were constructed and then analyzed by each method. The ‘black boxes’ are sealed iron and aluminum walled cubes, containing 2D or 3D arrangements of materials relevant for the compositions of archaeological samples. The experimental results obtained from bulk PGAA at BNC and TOF-ND at ISIS on two selected boxes are reported.