Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory

• Published in: Condensed Matter Physics
• Date: 2007
• Main Authors: Sato, H., Yokogawa, D., Sakaki, S.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2007
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/118701
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory / H. Sato, D. Yokogawa, S. Sakaki // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 373-380. — Бібліогр.: 14 назв. — англ.

The reference interaction site model – self-consistent field (RISM-SCF) theory was applied to a series of
 polyatomic molecules in aqueous solution, including CH₄, NH₃, H₂O and HF. The bond order index, which
 characterizes the chemical bond, and its change by the solvation were stud...