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Electronic ground state of iron(II)porphyrin. Ab initio SCF and CI calculations and computed electron deformation densities

✍ Scribed by Marie-Madeleine Rohmer

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
516 KB
Volume
116
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab I~ILIO SCF and CI calculallons for tie 'A zg and 3EB states of the rron(Il)porphyrm both predw a 3Azs ground state The calculated electron denaty lsmbuuon around Lhe Iron atom and tie deformation densrty maps are reported smce they represent an rmportant reference wlh regard 10 Ihe decernunauon of tie ground SLZIW of FeP.

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