Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USA.
School of Physics and Material Science, Anhui University Hefei, 230601, China.
J Chem Phys. 2017 Feb 14;146(6):064307. doi: 10.1063/1.4975816.
The BΣ - XΠ(0,0) bands of a cold molecular beam sample of gold monoxide, AuO, and gold monosulfide, AuS, have been recorded at high resolution both field free and in the presence of a static electric field. The observed electric field induced splittings and shifts were analyzed to produce permanent electric dipole moments, μ→, of 2.94±0.06 D and 2.22±0.05 D for the XΠ(v = 0) states of AuO and AuS, respectively. A molecular orbital correlation diagram is used to rationalize the trend in ground state μ→ values for AuX (X = F, Cl, O, and S) molecules. The experimentally determined μ→ are compared to those computed at the coupled-cluster singles and doubles (CCSD) level augmented with a perturbative inclusion of triple excitations (CCSD(T)) level of theory.
已在高分辨率下记录了冷分子束样品氧化金（AuO）和单硫化金（AuS）的 BΣ- XΠ(0,0) 带，无论是在无场还是存在静态电场的情况下。分析观察到的电场诱导分裂和位移，得出 AuO 和 AuS 的 XΠ(v = 0) 态的永久电偶极矩 μ→分别为 2.94±0.06 D 和 2.22±0.05 D。使用分子轨道相关图来合理化 AuX（X = F、Cl、O 和 S）分子基态 μ→ 值的趋势。实验确定的 μ→与在耦合簇单双激发（CCSD）水平上加上微扰三激发项（CCSD(T)）理论计算的 μ→进行了比较。
