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Title: MCSCF calculations on metal ion (Li+, Na+, Be2+) affinities of a few carbonyl molecules in the ground and 1,3* 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 1,3* excited states.  
Page(s): 792-801
Appears in Collections:IJC-A Vol.39A(08) [August 2000]

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