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Some self-consistent perturbation calculations of 1J(CC)

✍ Scribed by Tun Khin; G. A. Webb

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
300 KB
Volume
12
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Self‐consistent perturbation calculations of 70 ^1^J(CC) values are reported within the INDO framework. A least‐squares agreement between the calculated and observed couplings, for a variety of bond multiplicities, provides values of 13.503 au^−6^ and 5.072 au^−6^ for (S~C~^2^(O))^2^ and 〈r^−3^〉~C~^2^, respectively. The non‐contact terms are found to be important in cases of multiple bonding.

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