The Gold Dihydride Molecule, AuH2: Calculations of Structure, Stability, and Frequencies, and the Infrared Spectrum in Solid Hydrogen†
The Gold Dihydride Molecule, AuH2: Calculations of Structure, Stability, and Frequencies, and the Infrared Spectrum in Solid Hydrogen†
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DOI：
10.1021/jp036864z
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发表时间：
2004-02
影响因子：
2.9
通讯作者：
L. Andrews;Xuefeng Wang;L. Manceron;K. Balasubramanian
中科院分区：
文献类型：
--
作者：
L. Andrews;Xuefeng Wang;L. Manceron;K. Balasubramanian
新型 AuH2 分子是在热蒸发后通过激光烧蚀和辐射激发金原子的反应在固体氢中形成的。 AuH2 分子的 X2B2 基态通过 53 kcal/mol 势垒与 Au(2D) + H2 分解产物隔开，并且比 Au(2D) + H2 稳定 27 kcal/mol。在 638.1、570.6 和 457.0 cm-1 处观察到了 AuH2、AuHD 和 AuD2 的弯曲模式。这些频率和拉伸模式中红外强度的缺乏与相对论 ECP DFT、MP2 和 CCD 计算的结果一致。使用 CASSCF/MRSDCI 方法计算出的 AuH2 三个电子态的弯曲势能面表明，X2B2 基态分解为 Au(2S) + H2 存在障碍。
The novel AuH2 molecule has been formed in solid hydrogen by reactions of excited gold atoms from laser ablation and irradiation after thermal evaporation. The X2B2 ground state of the AuH2 molecule is separated by a 53 kcal/mol barrier from the Au(2D) + H2 decomposition products and it is 27 kcal/mol more stable than Au(2D) + H2. The bending modes of AuH2, AuHD, and AuD2 have been observed at 638.1, 570.6, and 457.0 cm-1. These frequencies and the lack of infrared intensity in the stretching modes are in agreement with the results of relativistic ECP DFT, MP2, and CCD calculations. The computed bending potential energy surfaces of three electronic states of AuH2 using CASSCF/MRSDCI methods reveal that there is a barrier for decomposition of the X2B2 ground state to Au(2S) + H2.