Floating s- and p-type Gaussian Orbitals
The advantages of including a small number of p-type gaussian functions in a floating spherical gaussian orbital calculation are pointed out and illustrated by calculations on molecules which previously have proved to be troublesome. These include molecules such as F2 with multiple lone pairs and C2...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Published: |
Elsevier
1975
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/324/ |
| _version_ | 1848790393222594560 |
|---|---|
| author | Brailsford, David F. Hall, G. G. Hemming, N. Martin, D. |
| author_facet | Brailsford, David F. Hall, G. G. Hemming, N. Martin, D. |
| author_sort | Brailsford, David F. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The advantages of including a small number of p-type gaussian functions in a floating spherical gaussian orbital calculation are pointed out and illustrated by calculations on molecules which previously have proved to be troublesome. These include molecules such as F2 with multiple lone pairs and C2H2 with multiple bonds. A feature of the results is the excellent correlation between the orbital energies and those of a double zeta calculation reported by Snyder and Basch. |
| first_indexed | 2025-11-14T18:11:54Z |
| format | Article |
| id | nottingham-324 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T18:11:54Z |
| publishDate | 1975 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-3242020-05-04T20:34:16Z https://eprints.nottingham.ac.uk/324/ Floating s- and p-type Gaussian Orbitals Brailsford, David F. Hall, G. G. Hemming, N. Martin, D. The advantages of including a small number of p-type gaussian functions in a floating spherical gaussian orbital calculation are pointed out and illustrated by calculations on molecules which previously have proved to be troublesome. These include molecules such as F2 with multiple lone pairs and C2H2 with multiple bonds. A feature of the results is the excellent correlation between the orbital energies and those of a double zeta calculation reported by Snyder and Basch. Elsevier 1975-10 Article PeerReviewed Brailsford, David F., Hall, G. G., Hemming, N. and Martin, D. (1975) Floating s- and p-type Gaussian Orbitals. Chemical Physics Letters, 35 (4). pp. 437-440. SCF Frost Model floating gaussian orbitals p-type gaussians |
| spellingShingle | SCF Frost Model floating gaussian orbitals p-type gaussians Brailsford, David F. Hall, G. G. Hemming, N. Martin, D. Floating s- and p-type Gaussian Orbitals |
| title | Floating s- and p-type Gaussian Orbitals |
| title_full | Floating s- and p-type Gaussian Orbitals |
| title_fullStr | Floating s- and p-type Gaussian Orbitals |
| title_full_unstemmed | Floating s- and p-type Gaussian Orbitals |
| title_short | Floating s- and p-type Gaussian Orbitals |
| title_sort | floating s- and p-type gaussian orbitals |
| topic | SCF Frost Model floating gaussian orbitals p-type gaussians |
| url | https://eprints.nottingham.ac.uk/324/ |