Premium
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom