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http://hdl.handle.net/2248/5112| Title: | Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method |
| Authors: | Chattopadhyay, S Chaudhuri, R. K Mahapatra, U. S |
| Keywords: | Electronic-Structure Fluorescence Diradicals Spectra States Field |
| Issue Date: | May-2010 |
| Publisher: | Elsevier |
| Citation: | Chemical Physics Letters, Vol. 491, No. 1 - 3, pp. 102 - 108 |
| Abstract: | Improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient theory has been used to investigate geometrical parameters, vibrational frequencies and excitation energies of m-benzyne and phenol using different reference spaces and basis sets. Compared to the results obtained via CASSCF treatments, it has been found that the IVO-CASCI gradient method provides very satisfactory results with low computational cost. IVO-CASCI values compare reasonably well with the earlier established theoretical results and experimental values whenever available. |
| Description: | Restricted Access |
| URI: | http://hdl.handle.net/2248/5112 |
| ISSN: | 0009-2614 |
| Appears in Collections: | IIAP Publications |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Studies on m-benzyne and phenol Restricted Access | Restricted Access | 256.75 kB | Adobe PDF | View/Open Request a copy |
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