Description of functional groups by means of domain-restricted reduced density matrices
This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density mat...
| Authors: | , , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2007 |
| Country: | Argentina |
| Institution: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repository: | CONICET Digital (CONICET) |
| Language: | English |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/62507 |
| Online Access: | http://hdl.handle.net/11336/62507 |
| Access Level: | Open access |
| Keyword: | Atoms in Molecules Electron Population Reduced Density Matrices https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Summary: | This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density matrices, which are the tools resulting from the former treatments, are suitable devices to describe chemical features of molecular fragments. We have focused attention on a study of functional groups in several series of organic compounds confirming the usefulness of these tools. © 2007 Springer-Verlag. |
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