Rotational barriers: Comparison of semiempirical and Ab initio quantum mechanical calculations
β 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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π SIMILAR VOLUMES
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 87.58Π and 89.32Π, respectively. The barriers
The potential energy surfaces of four cyclic alkanes have been examined using molecular mechanics, semiempirical, and ab initio methods to determine if they produce mutually consistent results and investigate the source of any errors between the methods. The C5 -CR cyclic alkanes were chosen since t
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
The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome