Функції розподілу зарядів для характеризації складних систем

• Date: 2021
• Main Author: Gun’ko, V. M.
• Format: Article
• Language: English
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2021
• Subjects: атомні заряди; функції розподілу; DFT метод; напівемпіричні методи
• Online Access: https://www.cpts.com.ua/index.php/cpts/article/view/573
• Journal Title: Chemistry, Physics and Technology of Surface

A set of characteristics calculated within the scope of quantum chemistry methods may be assigned to local ones changing from atom to atom in complex systems. Simple averaging of the related values gives rather poor characteristics of the systems because various fractions of certain atoms can have d...