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Rotational barriers: Comparison of semiempirical and Ab initio quantum mechanical calculations

✍ Scribed by Jose R. De La Vega; Yeong Fang; Edward F. Hayes


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
241 KB
Volume
3
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES


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The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58Њ and 89.32Њ, respectively. The barriers

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Ab initio calculations have been used to determine the structural parameters of both the planar and the orthogorial form of H~BNHz. The BN bond hngths were found to be 1.378 A and 1.469 A, respectively. The arrangement about nitrogen is pyramidal in the orthogonal form, The best estimate of the barr

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