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 o
Electronic ground state of iron(II)porphyrin. Ab initio SCF and CI calculations and computed electron deformation densities
β Scribed by M.-M. Rohmer
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 31 KB
- Volume
- 118
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The electrostatic potential is usually evaluated by putting a test charge at several points on an appropriate molecular surface. The polarization effect is an indispensable long-range interaction as well as the electrostatic interaction. To evaluate the polarization effect, it is necessary to relax
Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi