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Substituent effect on ionisation potential in a series of related molecules: A theoretical study in a molecular orbital framework

✍ Scribed by Md Azizul Haque; S P Bhattacharyya; Manas Banerjee


Book ID
112925233
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1981
Tongue
English
Weight
478 KB
Volume
90
Category
Article
ISSN
0253-4134

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## Geometric parameters and energies have been calculated for the ground and first excited states of the gold dimer using effective core potentials (ECPs) and a range of standard density functional theory (DFT) models. After initial evaluation, the B3P86 theoretical model was the procedure employed