Ab initio calculations of static dipole polarizabilities and Cauchy moments for the halomethanes, CH(m)Cl(n)F4-m-n

作者：Kalugina Yulia N; Thakkar Ajit J^*

来源：Chemical Physics Letters, 2016, 644: 20-24.

DOI：10.1016/j.cplett.2015.11.044

Coupled-cluster calculations of the static electronic dipole polarizabilities and Cauchy moments are reported for all 15 halomethanes CHmClnF4-m-n. Comparison with available experimental static polarizabilities is made. Excluding three experimental values which seem to be in error, the mean absolute deviation between the CCSD(T) values and experiment is a rather satisfactory 0.5 atomic units for the remaining 11 halomethanes. More experimental work is needed for the polarizabilities of CHCl2F, CCl3F, and CH2Cl2. Additivity approximations work moderately well for alpha= S(-2) and progressively less well for S( 2k 2) as k increases.

• 出版日期2016-1-16