Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method.

ABSTRACT: With the influence of progress in the materials informatics, development of fundamental database has been attracting growing interest. The bonding between atoms is essential component of all kinds of materials and govern their structure, stability, and properties. When we try to understand a material by breaking it down into microscopic components, bonding of diatomic system is the most fundamental. In the field of spectroscopy, diatomic molecular spectroscopy data has been studied well, and the diatomic molecular spectroscopy database [1] has been constructed recently. Concerning electronic structure, however, there is no easily accessible database of diatomic system. In order to develop a database of diatomic systems, it is important to consider adequate interaction. In addition to coval

SUBMITTER: Shibata K 

PROVIDER: S-EPMC8040128 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature