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Structures of PhX (X  O and N). Importance of polarization functions in the basis set

✍ Scribed by Ruifeng Liu; Xuefeng Zhou

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
375 KB
Volume
207
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structures of the ground state phenoxy radical and phenylnitrene were calculated by the UNO-CAS method and compared with CAS-SCF results. The two methods produce almost identical structures which arc very sensitive to polarization functions in the basis sets. On going from the 3-2 1G to the 6-31 G* basis set, the CO and CN distances decrease significantly. Further enlarging the basis set from the 6-31G' to the 6-31 lG(Zd, p) has minor effect on the calculated structures. These results indicate that for the correct description of the title compounds, a basis set of at least double zeta plus polarization quality is needed, and one should be cautious about predictions derived from single point calculations on structures obtained with the 3-21G basis set.

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