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Rotational fine structure of an infra-red of butadiene and the length of the central CC bond

✍ Scribed by A.R.H. Cole; G.M. Mohay; G.A. Osborne


Book ID
113371575
Publisher
Elsevier Science
Year
1967
Tongue
English
Weight
474 KB
Volume
23
Category
Article
ISSN
1386-1425

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Quantum-mechanical calculations at the Hartree-Fock and MP2 level of theory using various basis sets predict that the C-C interatomic distances are nearly identical ( rc~3 = 1.396 A, rcJx4 = 1.398 A). This is at variance with the results of a combined electron diffraction and microwave study, which