Quantum Topological Studies on the Molecular Complexes-CO₂-NCH and CO<sub&

• 出 处: 高等学校化学研究：英文版
• 发表日期: 1993年1期
• 关键词: CHARGE density Molecular complex ab INITIO calculation
• 基金项目: Supported by the National Natural Science Foundation of China

Topological properties of charge distribution for the title complexes and their constituent are analyzed by using ab initio calculations at 3-21G basis set. The results obtained are compared with those originated from ab initio and energy decomposition me