Rose, John B. and Shibuya, Tai-Ichi and McKoy, Vincent (1974) Electronic excitations of benzene from the equations of motion method. Journal of Chemical Physics, 60 (7). pp. 2700-2702. ISSN 0021-9606. doi:10.1063/1.1681430. https://resolver.caltech.edu/CaltechAUTHORS:20120810-071605499
![[img]](https://authors.library.caltech.edu/style/images/fileicons/application_pdf.png)
|
PDF
- Published Version
See Usage Policy. 221kB |
Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20120810-071605499
Abstract
We have used the equations of motion method to calculate the excitation energies and intensities of several transitions in benzene. The ordering of the singlet and triplet states of B_(2u), B_(1u), and E_(1u) symmetry agrees with experiment and the error in the calculated frequencies ranges from 3% to 25%. This error range is reasonable considering the relatively small basis set used. The most extensive calculation included 10 hole and 28 particle states and shows the effect of changes in the sigma core for each transition. The calculated transition moment of 1.74 a.u. for the ^1A_(1g)→^1E_(1u) transition agrees well with the experimental value of 1.61 a.u.
| Item Type: | Article | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Related URLs: |
| |||||||||
| Additional Information: | © 1974 American Institute of Physics. Received 22 March 1973. Online Publication Date: 22 August 2003. Work supported by the National Science Foundation. Contribution No. 4663. | |||||||||
| Funders: |
| |||||||||
| Other Numbering System: |
| |||||||||
| Issue or Number: | 7 | |||||||||
| DOI: | 10.1063/1.1681430 | |||||||||
| Record Number: | CaltechAUTHORS:20120810-071605499 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20120810-071605499 | |||||||||
| Official Citation: | Electronic excitations of benzene from the equations of motion method John B. Rose, Tai‐Ichi Shibuya, and Vincent McKoy J. Chem. Phys. 60, 2700 (1974); http://dx.doi.org/10.1063/1.1681430 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 33071 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 10 Aug 2012 14:52 | |||||||||
| Last Modified: | 09 Nov 2021 21:32 |
Repository Staff Only: item control page
