✦ LIBER ✦

A fast algorithm to compute atomic charges based on the topology of the electron density

✍ Scribed by P. L. A. Popelier

Publisher: Springer
Year: 2001
Tongue: English
Weight: 211 KB
Volume: 105
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s002140000224

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Fast density matrix-based partitioning o

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

✍ Diederik Vanfleteren; Dieter Ghillemijn; Dimitri Van Neck; Patrick Bultinck; Mic 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 162 KB

## Abstract For the Hirshfeld‐I atom in the molecule (AIM) model, associated single‐atom energies and interaction energies at the Hartree–Fock level are efficiently determined in one‐electron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partiti

Oxygen interaction of CdS-based gas sens

Oxygen interaction of CdS-based gas sensors with different stoichiometric compositions was studied by X-ray photoelectron spectroscopy (XPS) and thermal-desorption mass spectroscopy observations combined with conductivity measurements. Three different types of film with different atomic ratios of Cd/S were used in the study of oxygen chemisorption in a low-temperature range between 300 and 570 K. Spray pyrolysis was used for the deposition of the films on glass substrates; XPS and energy dispersive spectroscopy of X-ray together with atomic force microscopy and scanning electron microscopy were used for the characterization of the composition and structure of the films. It was possible to distinguish different temperature ranges for the thermal desorption of the different adsorbed oxygen species. A comparison of the data from XPS and mass-spectroscopy observations with conductance measurements allows to conclude that metallic surface atoms are responsible for different interactions of oxygen species with CdS surfaces.

📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 379 KB