Квантово-хімічне моделювання кластерної структури у рідкому N-гептанолі

• Date: 2012
• Main Authors: Golub, P., Pogorelov, V., Doroshenko, I.
• Format: Article
• Language: English
• Published: Publishing house "Academperiodika" 2012
• Subjects: -
• Online Access: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2021328
• Journal Title: Ukrainian Journal of Physics

Different molecular aggregations formed in liquid heptanol due to the hydrogen bonding are investigated. Using the methods of quantum-chemical simulation, the preference of the aggregations involving more than 5 molecules isshown. The correctness of the conclusions is established by the comparison o...