M(+) - RG 配合物（M = Ga，In；RG = He-Rn）的理论研究。

Theoretical study of M(+)-RG complexes (M = Ga, In; RG = He-Rn).

机构信息

School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.

出版信息

J Phys Chem A. 2011 Jun 30;115(25):6979-85. doi: 10.1021/jp1122079. Epub 2011 Mar 24.

DOI:10.1021/jp1122079

Abstract

We present potential energy curves calculated at the CCSD(T) level of theory for Ga(+)-RG and In(+)-RG complexes (RG = He-Rn). Spectroscopic parameters have been derived from these potentials and compared to previously calculated parameters for the Al(+)-RG and Tl(+)-RG complexes. Additionally, for some cases, we compare these parameters with those obtained from electronic spectroscopic studies on excited states of the neutral species, arising from atomic-based d ← p excitations. The Ga(+)-RG and In(+)-RG potentials have also been used to calculate the transport coefficients for M(+) traveling through a bath of RG atoms.

摘要

我们呈现了在 CCSD(T)理论水平下计算的 Ga(+) - RG 和 In(+) - RG 复合物（RG = He-Rn）的势能曲线。从这些势能中推导出了光谱参数，并与之前计算的 Al(+) - RG 和 Tl(+) - RG 复合物的参数进行了比较。此外，对于某些情况，我们将这些参数与从基于原子的 d ← p 激发的中性物质激发态的电子光谱研究中获得的参数进行了比较。还使用 Ga(+) - RG 和 In(+) - RG 势能来计算 M(+)在 RG 原子浴中传输的输运系数。