Hohm Uwe, Maroulis G
Institut für Physikalische und Theoretische Chemie der Technischen Universität Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany.
J Chem Phys. 2006 Mar 28;124(12):124312. doi: 10.1063/1.2181141.
The dipole-quadrupole and dipole-octopole polarizabilities A and E of TiCl4, ZrCl4, and HfCl4 have been determined from collision-induced light-scattering experiments. Our respective experimental results for /A/ are (165+/-10), (110+/-30), and (140+/-20) e2a0 3Eh (-1), whereas /E/ is determined to be (675+/-125), (750+/-200), and (670+/-400) e2a0 4Eh (-1). Theory predicts values convincingly close to experiment, as A=(181.4+/-9.1), (167.6+/-8.4), and (139.8+/-7.0) e2a0 3Eh (-1), and E=(-671+/-67), (-688+/-69), and (-574+/-57) e2a0 4Eh (-1). In addition our quantum chemical ab initio calculations give reliable values for the dipole polarizability alpha, as well as for the octopole and hexadecapole moments Omega and Phi for all three substances.
通过碰撞诱导光散射实验测定了TiCl4、ZrCl4和HfCl4的偶极 - 四极和偶极 - 八极极化率A和E。我们得到的/A/的实验结果分别为(165±10)、(110±30)和(140±20) e2a0 3Eh (-1)，而/E/测定为(675±125)、(750±200)和(670±400) e2a0 4Eh (-1)。理论预测值与实验结果令人信服地接近，其中A =(181.4±9.1)、(167.6±8.4)和(139.8±7.0) e2a0 3Eh (-1)，E =(-671±67)、(-688±69)和(-574±57) e2a0 4Eh (-1)。此外，我们的量子化学从头计算给出了所有这三种物质的偶极极化率α以及八极矩和十六极矩Ω和Φ的可靠值。
