Topic
1s Slater-type function
About: 1s Slater-type function is a research topic. Over the lifetime, 210 publications have been published within this topic receiving 22958 citations.
Papers published on a yearly basis
1 / 2
Papers
Book•
1 Jan 1990
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Abstract: List of symbols 1. Atoms in chemistry 2. Atoms and the topology of the charge desnity 3. Molecular structure and its change 4. Mathematical models of structural change 5. The quantum atom 6. The mechanics of an atom in a molecule 7. Chemical models and the Laplacian of the charge density 8. The action principle for a quantunm subsystem Appendix - Tables of data Index
13,874 citations
4,172 citations
Book•
1 Jan 2000
TL;DR: In this paper, the Electron Density, the Gradient Vector Field, the Atom, the Full Topology, the Quantum Atom, and the Laplacian are presented.
Abstract: 1. The Electron Density 2. The Gradient Vector Field 3. The Atom 4. The Bond 5. The Full Topology 6. Structural Change 7. The Quantum Atom 8. The Laplacian 9. Electrostatics 10. Bond Characterisation
1,670 citations
TL;DR: In this paper, an algorithm for the calculation of the average properties of an atom in a molecule is described. But this algorithm is restricted to the case where the atom is defined within the topological theory of molecular structure, a theory which defines atoms, bonds, structure and structural stability in terms of a system's charge distribution.
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.
1,349 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2017 | 1 |
| 2016 | 5 |
| 2015 | 5 |
| 2014 | 8 |
| 2013 | 4 |
| 2012 | 6 |