Determination of atomic domains and coordinations from a procrystal electron density calculation

A comparison of procrystal and ab initio model representations of the electron-density distributions of minerals

The procrystal calculation of the electron density is a very rapid procedure that offers a quick way to analyze various bonding properties of a crystal. This study explores the extent to which the positions, number, and properties of bond-critical points determined from the procrystal representations of the electron density for minerals are similar to those of first-principles ab initio model d...

Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density

The distribution of bonds associated with the M2 sites in various well-ordered pyroxene minerals is determined using a topological analysis of electron density in the manner proposed by Bader (1998). Each M2 atom is bonded to 2 O1 and to 2 O2 atoms, and to zero, one, two, or four bridging O3 atoms. Each of the symmetries displayed by pyroxenes have their own bonding systematics, and each pyroxe...

the innovation of a statistical model to estimate dependable rainfall (dr) and develop it for determination and classification of drought and wet years of iran

آب حاصل از بارش منبع تأمین نیازهای بی شمار جانداران به ویژه انسان است و هرگونه کاهش در کم و کیف آن مستقیماً حیات موجودات زنده را تحت تأثیر منفی قرار می دهد. نوسان سال به سال بارش از ویژگی های اساسی و بسیار مهم بارش های سالانه ایران محسوب می شود که آثار زیان بار آن در تمام عرصه های اقتصادی، اجتماعی و حتی سیاسی- امنیتی به نحوی منعکس می شود. چون میزان آب ناشی از بارش یکی از مولفه های اصلی برنامه ...

Distributed atomic polarizabilities from electron density. 1. Motivations and Theory

In this paper, the distributed atomic polarizabilities computed within the Quantum Theory of Atoms in Molecules are discussed. Methods are presented to calculate and visualize symmetric atomic polarizability tensors, with proved additivity to molecular polarizabilities. The analysis of QTAIM bond polarizabilities is also presented for some simple molecules and potential applications in material...

Numerical Study of Non - Equilibrium Air Dissociation For Calculation of Electron Density in Hypersonic Flow