Comparison of Calculated and Experimental Electron Difference Densities of Tetracyanoethylene | Zendy

Hase HansLothar | Zendy; Schulte KarlWilhelm | Zendy; Schweig Armin | Zendy

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Comparison of Calculated and Experimental Electron Difference Densities of Tetracyanoethylene

Author(s) -

Hase HansLothar,

Schulte KarlWilhelm,

Schweig Armin

Publication year - 1977

Publication title -

angewandte chemie international edition in english

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 0570-0833

DOI - 10.1002/anie.197702571

Subject(s) - tetracyanoethylene , electron , ab initio , ab initio quantum chemistry methods , materials science , electron density , significant difference , atomic physics , molecular physics , physics , chemistry , mathematics , nuclear physics , quantum mechanics , statistics , molecule , photochemistry

The accuracy of experimentally determined electron difference densities is apparently not so high as hitherto assumed: estimates based on ab initio calculations give a most likely accuracy of 0.07e/Å 3 for tetracyanoethylene, instead of 0.05e/Å 3 .

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