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Correction to “Solvent Tuning of a Conical Intersection: Direct Experimental Verification of a Theoretical Prediction”

✍ Scribed by Kahan, Anat; Wand, Amir; Ruhman, Sanford; Zilberg, Shmuel; Haas, Yehuda

Book ID
127294077
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
753 KB
Volume
115
Category
Article
ISSN
1089-5639

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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