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Some self‐consistent perturbation calculations of 1 J(CC)
Author(s) -
Khin Tun,
Webb G. A.
Publication year - 1979
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270120214
Subject(s) - perturbation (astronomy) , physics , perturbation theory (quantum mechanics) , chemistry , computational chemistry , atomic physics , mathematics , crystallography , quantum mechanics
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.