Lone electron pair dispersion - experimental charge density study of cubic arsenic(III) oxide

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Experimental charge density from electron microscopic maps.

The charge density (CD) distribution of an atom is the difference per unit volume between the positive charge of its nucleus and the distribution of the negative charges carried by the electrons that are associated with it. The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo-electron microscopy at h...

متن کامل

Pauli potential and Pauli charge from experimental electron density

In this work, based on the experimental electron density, we present the approximate spatial distributions of the Pauli potential, one of the key quantities in the orbital-free density functional, for three crystalline systems: diamond, cubic boron nitride, and magnesium diboride. Our aim is to reveal a link between the Pauli potential and the orbital-free picture of chemical bond. We also expa...

متن کامل

Study of lone pair description in molecules by the modified delocalized floating spherical Gaussian orbital method.

This research has been carried out to study and find a rather general description for a lone pairorbital in molecules. Since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; theFSGO method including optimization has been used to obtain orbital parameters and energy. Theproposed models for...

متن کامل

Ultrafast structural dynamics in Rydberg excited N,N,N0,N0-tetramethylethylenediamine: conformation dependent electron lone pair interaction and charge delocalization†

Two nitrogen atoms and a flexible carbon skeleton make N,N,N0,N0-tetramethylethylenediamine (TMEDA) an important model system to study the interplay of conformeric motions and charge delocalization. Ionization of one of the nitrogen atoms generates a localized charge that may (partially) transfer to the other nitrogen. The structural motions, conformation dependent electron lone pair interactio...

متن کامل

Bonding indicators from electron pair density functionals.

The bonding analysis of a chemical system is usually based on some descriptors. Distinct approaches are used to generate the bonding descriptors, whereby the usefulness of a particular approach is emphasized by the desire to yield a description consistent with the examined effects. Thus, whereas the bond path from the electron density gradient field yields the connectivity of the atomic fragmen...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances

سال: 2015

ISSN: 2053-2733

DOI: 10.1107/s2053273315093948