Bonding, bending and the ground state of CrCl2

被引:19
作者
Bridgeman, AJ
Bridgeman, CH
机构
[1] University Chemical Laboratories, Cambridge CB2 1EW, Lensfield Road
关键词
D O I
10.1016/S0009-2614(97)88005-0
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
Local density-functional calculations within the linear combination of Gaussian-type orbitals framework on the CrCl2 molecule predict a linear (5) Pi(g) ground state. This ground state is unusual in having larger pi than sigma-bonding and differs from that predicted by earlier work. The linear geometry is consistent with spectroscopic studies of this molecule but is at variance with a recent calculation of the third law entropy. A reanalysis of the experimental entropy, allowing for the likelihood of impurities, appears to be consistent with the theoretical prediction of a linear molecule. (C) 1997 Elsevier Science B.V.
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页码:173 / 177
页数:5
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