Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4-, H2P2O72-, and H3P3O102- in the Gas Phase
Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4-, H2P2O72-, and H3P3O102- in the Gas Phase
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H2PO4-、H2P2O72- 和 H3P3O102- 气相稳定性、能量和结构的实验和理论研究
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
Lai‐Sheng Wang
中科院分区：
文献类型：
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作者：
Xue‐Bin Wang;E. Vorpagel;Xin Yang;Lai‐Sheng Wang
利用光剥离光电子能谱和理论计算研究了气相中常见的三种无机磷酸盐离子H2 PO 4-、H2 P2 O 72-、H3 P3 O 102-及其相应的中性自由基和一元阴离子的稳定性、能量学和结构.我们发现，H2 P2 O 72-和H3 P3 O 102-是稳定的，在气相中的绝热电子结合能为1.16和2.45 eV，分别。H_2PO_4 ~-的绝热电子结合能为4.57 eV。由光电子能谱估算了H_2P_2O_（72-）和H_3P_3O_（102-）的分子内库仑排斥能.密度泛函理论计算被用来搜索双电荷和单电荷物种的最佳几何构型。我们发现H_2P_2O_（72）~-只有一个最低能量构象，具有两个分子内氢键和C_2对称性; H_3P_3O_（102）~-有三个最低能量结构。H3 P3 O 102-的最低能量结构具有三个分子内结构。
The stability, energetics, and structures of three common inorganic phosphate species, H2PO4-, H2P2O72-, H3P3O102-, and their corresponding neutral radical and monoanions, were investigated in the gas phase using photodetachment photoelectron spectroscopy and theoretical calculations. We found that H2P2O72- and H3P3O102- are stable in the gas phase with adiabatic electron binding energies of 1.16 and 2.45 eV, respectively. A very high adiabatic electron binding energy of 4.57 eV was measured for H2PO4-. The intramolecular Coulomb repulsion energies in H2P2O72- (∼2.7 eV) and H3P3O102- (∼2.3 eV) were estimated from photon-energy-dependent photoelectron spectra. Density-functional theory calculations were used to search the optimal geometries for both the doubly and singly charged species. We found only one minimum energy conformation for H2P2O72- with two intramolecular H-bonds and C2 symmetry and three minimum energy structures for H3P3O102-. The lowest energy structure of H3P3O102- has three intramolecula...