Photoelectron Spectroscopic and ab Initio Computational Studies of the Anion, HThO– | Zendy

Mary Marshall | Zendy; Zhaoguo Zhu | Zendy; Junzi Liu | Zendy; Lan Cheng | Zendy; Kit H. Bowen | Zendy

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Photoelectron Spectroscopic and ab Initio Computational Studies of the Anion, HThO^–

Author(s) -

Mary Marshall,

Zhaoguo Zhu,

Junzi Liu,

Lan Cheng,

Kit H. Bowen

Publication year - 2021

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.0c11539

Subject(s) - ion , electron affinity (data page) , x ray photoelectron spectroscopy , ab initio , photoemission spectroscopy , atomic physics , adiabatic process , ab initio quantum chemistry methods , electronic structure , chemistry , cluster (spacecraft) , binding energy , computational chemistry , physics , nuclear magnetic resonance , molecule , organic chemistry , computer science , thermodynamics , programming language

The synergetic combination of anion photoelectron spectroscopy and high-level relativistic coupled-cluster calculations was employed to study the anion, HThO-. The atomic connectivity of this anion was found to be HThO- and not ThOH-. Vibrational and electronic energy spacings in the HThO- photoelectron spectrum were measured and calculated, with good agreement between them being found. Computations yielded electronic energies and equilibrium structures as well as enabling orbital analyses. The adiabatic electron affinity (EAa) of HThO was determined to be 1.297 ± 0.035 eV.

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