Accurate indium bond energies

被引:19
作者
Bauschlicher, CW [1 ]
机构
[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
关键词
D O I
10.1021/jp990967t
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
InXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. While the heats of formation for InH, InCl, and InCl3 are in good agreement with experiment, the current results show that the experimental value for In(CH3)(3) must be wrong.
引用
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页码:6429 / 6432
页数:4
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