Calculation of the average properties of atoms in molecules. II 论文
1982Journal of Computational Chemistry引用 1348
Chemical Thermodynamics and Molecular StructureComputational Drug Discovery MethodsVarious Chemistry Research Topics
详细信息
- 发表期刊/会议
- Journal of Computational Chemistry
- 发表日期
- 1982-09-01
- 发表年份
- 1982
关键词
Chemical Thermodynamics and Molecular StructureComputational Drug Discovery MethodsVarious Chemistry Research Topics
摘要
Abstract This article describes an algorithm for the calculation of the average properties of an atom in a molecule. The atom is defined within the topological theory of molecular structure, a theory which defines atoms, bonds, structure, and structural stability in terms of the topological properties of a system's charge distribution. The average properties of the atom so defined are uniquely determined by quantum mechanics. Results for a number of hydrocarbon molecules, obtained by the program PROAIM (properties of atoms in molecules) which implements this algorithm, are given. In general, this program enables one to calculate the average energy of an atom in a molecule to an accuracy of ±1 kcal/mol.