EXTENSION OF ENERGY DENSITY ANALYSIS TO TREATING CHEMICAL BONDS IN MOLECULES
β Scribed by NAKAI, HIROMI; KIKUCHI, YASUAKI
- Book ID
- 120892228
- Publisher
- World Scientific Publishing Company
- Year
- 2005
- Tongue
- English
- Weight
- 324 KB
- Volume
- 04
- Category
- Article
- ISSN
- 0219-6336
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Except for the case of van der Waals interactions, homopolar bonds are covalent and therefore a concentration of the electron density is expected at the bond midpoint. Many experimental and theoretical studies have reported standard deformation density maps and molecular density minus spherical atom
## Abstract Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is