STRUCTURES OF PHX (X = O AND N) - IMPORTANCE OF POLARIZATION FUNCTIONS IN THE BASIS SET

被引:13
作者
LIU, RF [1 ]
ZHOU, XF [1 ]
机构
[1] UNIV GEORGIA,COMPUTAT CTR MOLEC STRUCT & DESIGN,DEPT CHEM,ATHENS,GA 30602
关键词
D O I
10.1016/0009-2614(93)87012-R
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 are very sensitive to polarization functions in the basis sets. On going from the 3-21 G to the 6-31 G* basis set, the CO and CN distances decrease significantly. Further enlarging the basis set from the 6-31 G* to the 6-311 G(2d, 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 3-21 G basis set.
引用
收藏
页码:185 / 189
页数:5
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