A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels
A new three-dimensional plotting program written in FORTRAN is described, which allows an easy visualization of computed electronic densities as well as the corresponding contour levels. Particular emphasis has been placed on (i) the development of new graphical algorithms which allow a smooth plot...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
1977-09-01
|
| Series: | CHIMIA |
| Online Access: | https://www.chimia.ch/chimia/article/view/9381 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849697967719579648 |
|---|---|
| author | Nadia Thalmann Jacques Weber |
| author_facet | Nadia Thalmann Jacques Weber |
| author_sort | Nadia Thalmann |
| collection | DOAJ |
| description |
A new three-dimensional plotting program written in FORTRAN is described, which allows an easy visualization of computed electronic densities as well as the corresponding contour levels. Particular emphasis has been placed on (i) the development of new graphical algorithms which allow a smooth plot even for sharp function peaks and (ii) the simplicity of program operation which makes it very easy to use. As an example, the it molecular orbital of ethylene is represented.
|
| format | Article |
| id | doaj-art-1c13c77c4add4b96a7d1cbe7a87e91bc |
| institution | DOAJ |
| issn | 0009-4293 2673-2424 |
| language | deu |
| publishDate | 1977-09-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj-art-1c13c77c4add4b96a7d1cbe7a87e91bc2025-08-20T03:19:03ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24241977-09-0131910.2533/chimia.1977.361A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour LevelsNadia Thalmann0Jacques Weber1Department of Chemistry, University of Geneva.Department of Chemistry, University of Geneva. A new three-dimensional plotting program written in FORTRAN is described, which allows an easy visualization of computed electronic densities as well as the corresponding contour levels. Particular emphasis has been placed on (i) the development of new graphical algorithms which allow a smooth plot even for sharp function peaks and (ii) the simplicity of program operation which makes it very easy to use. As an example, the it molecular orbital of ethylene is represented. https://www.chimia.ch/chimia/article/view/9381 |
| spellingShingle | Nadia Thalmann Jacques Weber A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels CHIMIA |
| title | A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels |
| title_full | A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels |
| title_fullStr | A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels |
| title_full_unstemmed | A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels |
| title_short | A New Computer Program for Generating Three-Dimensional Plots of Electronic Densities and Related Contour Levels |
| title_sort | new computer program for generating three dimensional plots of electronic densities and related contour levels |
| url | https://www.chimia.ch/chimia/article/view/9381 |
| work_keys_str_mv | AT nadiathalmann anewcomputerprogramforgeneratingthreedimensionalplotsofelectronicdensitiesandrelatedcontourlevels AT jacquesweber anewcomputerprogramforgeneratingthreedimensionalplotsofelectronicdensitiesandrelatedcontourlevels AT nadiathalmann newcomputerprogramforgeneratingthreedimensionalplotsofelectronicdensitiesandrelatedcontourlevels AT jacquesweber newcomputerprogramforgeneratingthreedimensionalplotsofelectronicdensitiesandrelatedcontourlevels |