The York Research Database
- » Research
- » York Research Database
- » Publications
- » Simplified antisymmetrized product of geminals wave function for exten...
Simplified antisymmetrized product of geminals wave function for extended systems. II. Localized geminals
Research output: Contribution to journal › Article
Author(s)
Department/unit(s)
Publication details
| Journal | Journal of Chemical Physics |
|---|---|
| Date | Published - 1 Jan 1990 |
| Issue number | 5 |
| Volume | 92 |
| Number of pages | 7 |
| Pages (from-to) | 3027-3033 |
| Original language | English |
Abstract
The suitability of a simple antisymmetrized product of localized geminals (APLG) wave function for the description of ground-state correlation effects for extended systems is studied on the example of cyclic polyenes (annulenes) with 4ν + 2 carbon atoms (ν = 1,2, ...) within the π-electronic approximation. It is demonstrated that the suggested APLG approach accounts for a significant part of the ground-state correlation energy irrespective of the size of the investigated system, but strongly favors bond-alternating structures.
Discover related content
Find related publications, people, projects, datasets and more using interactive charts.