![]() ![]() The corresponding radii correlate well with major known sets of this quantity. Starting from the new derivatives of the energy with respect to external pressure, an electronic atomic volume and an atomic compressibility are found, comparable to their enthalpy analogues, respectively. This paper combines the conceptual DFT framework for analyzing chemical reactivity with the XP-PCM method for simulating pressures in the GPa range. Despite the large changes that extreme pressure brings to the table, the field has mainly been restricted to the effects of volume changes and thermodynamics with less attention devoted to electronic effects at the molecular scale. High pressure chemistry offers the chemical community a range of possibilities to control chemical reactivity, develop new materials and fine-tune chemical properties. A simple method of computing the absolute size of atoms has been explored and a large body of known material has been brought together to reveal how many different properties correlate with atomic size. The calculated global hardness and atomic polarizability of a number of atoms are found to be close to the available experimental values and the profiles of the physical properties computed in terms of the theoretical atomic radii exhibit their inherent periodicity. The radii are used to calculate a number of size dependent periodic physical properties of isolated atoms viz., the diamagnetic part of the atomic susceptibility, atomic polarizability and the chemical hardness. The computed sizes qualitatively correlate with the absolute size dependent properties like ionization potentials and electronegativity of elements. ![]() The d-block and f-block contractions are distinct in the calculated sizes. The set of theoretical radii are found to reproduce the periodic law and the Lother Meyer’s atomic volume curve and reproduce the expected vertical and horizontal trend of variation in atomic size in the periodic table. A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4Àr2R2 for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. IMPORTANT: You must include your IP address, otherwise we won't know which address to unblock! You can check your actual IP address (as seen by the outside world) using a free service such as Ĭopyright © 2022 CrystalMaker Software Ltd. Please contact us to request that we unblock your access. Have we made a mistake? If you believe we have mistakenly blocked your access, we apologise. You, or another user with the same IP address, has been detected posting spam, attempting to hack this site, or making a denial-of-service attempt. So please purchase the appropriate licence(s) from us, and delete any stolen software from your computer. Without this income there would be no software. We rely on software sales to fund our research and development. You, or another user with the same IP address, has been detected using an illegal, stolen ("hacked") copy of our software.ĭo not use stolen or "hacked"/"cracked" software: it's illegal - and it's seriously uncool: nobody likes a cheat. Access Denied You are forbidden to access this website because: Either: ![]()
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