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Ab initio SCF MO calculation on model compounds of doped polyacetylene

✍ Scribed by Tanaka, C; Tanaka, J; Hirao, K

Book ID
123346679
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
151 KB
Volume
17
Category
Article
ISSN
0379-6779

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## Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed to study the chemical shift of sulphur Zp-electrons. Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur Bd-orbitals are shown to be importmt for the mzqgynitu