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http://nopr.niscpr.res.in/handle/123456789/15493| Title: | MCSCF calculations on metal ion (Li+, Na+, Be2+) affinities of a few carbonyl molecules in the ground and 1,3nπ* excited states |
| Authors: | Adhikari, D Dey Thakuria, T Medhi, C |
| Issue Date: | Aug-2000 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Metal affinities (MAs) of formaldehyde, acetaldehyde and formamide molecules have been calculated by MCSCF (OGM) method. Ground state metal affinities of the molecules are larger than excited state MAs. Mn+ induced proximity effect is prominent in acetaldehyde-metal ion and formamide-metal ion complexes. Bond orders and net charge densities on different atoms of the complexes are used to analyse geometrical relaxation due to complex formation. Li+, Na+ and Be2+ show spectral shift in the 1,3nπ* excited states. |
| Page(s): | 792-801 |
| Appears in Collections: | IJC-A Vol.39A(08) [August 2000] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 39A(8) 792-801.pdf | 1.82 MB | Adobe PDF | View/Open |
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