Coupled-cluster calculations for low-lying electronic states of heavy-metal containing molecules
Cheng, Lan
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https://hdl.handle.net/2142/100714
Description
Title
Coupled-cluster calculations for low-lying electronic states of heavy-metal containing molecules
Author(s)
Cheng, Lan
Issue Date
2018-06-20
Keyword(s)
Metal containing
Abstract
Coupled-cluster calculations of low-lying electronic states for heavy-metal containing diatomic molecules (e.g., PtH, ThO+, ThN, BaO+, CsF+) are reported. Recently-developed relativistic quantum-chemical techniques have been used, including an atomic mean-field approach for efficent construction of spin-orbit integrals [1], a perturbative approach for treating spin-orbit coupling within exact-two-component equation-of-motion coupled-cluster methods [2], and a new implementation of two-component coupled-cluster methods for non-perturbative treatments of spin-orbit coupling [3]. Bond lengths, vibrational frequencies, and dipole moments of these molecules containing heavy metals are compared with experimental data to assess the accuracy and usefulness of the computational methods.
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