Explanipedia

Cerium Dimer Anion and the Contribution of 4f Electrons to Lanthanide Metal–Metal Bonds Open

Jiaye Jin, Nikita Kavka, Tatsuya Chiba, Max Grellmann, S. Y. Wang , et al. · 2025

Direct metal-metal bonding between lanthanide atoms has been challenging to observe. We report on the first spectroscopic characterization of the cerium dimer anion (Ce₂^-) and its neutral analog (Ce₂) in th…

Activation of H2O by ThO2– Experimental and Computational Studies Open

Burak A. Tufekci, Tatsuya Chiba, Jinheng Xu, Lan Cheng, Kit H. Bowen · 2024

A synergetic study that utilized anion photoelectron spectroscopy and high-level ab initio calculations has explored the activation of H₂O molecules by ThO₂^- molecular anions. Both experiment and theory fou…

Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF– Anion Open

Burak A. Tufekci, Kathryn Foreman, João Gabriel Farias Romeu, David A. Dixon, Kirk A. Peterson , et al. · 2024

A synergistic anion photoelectron spectroscopic and ab initio computational study of photodetachment of UF^- is reported. The measurement determined a vertical detachment energy of 0.63(03) eV, which is consistent with a s…

Anion photoelectron spectroscopy and chemical bonding of ThS2− and ThSO− Open

Mary Marshall, Zhaoguo Zhu, Truong-Son Nguyen, Burak A. Tufekci, Kathryn Foreman , et al. · 2024

Anion photoelectron spectra of ThSO− and ThS2− were recorded using the third (355 nm) harmonic of an Nd-YAG laser; these provided the measured vertical detachment energies of each anion. The experiments are supported by extensive coupled c…

The Uranium-Containing and Thorium-Containing Anions Studied by Photoelectron Spectroscopy Open

Kit H. Bowen · 2024

An in-depth knowledge of actinide chemistry is fundamental to many aspects of nuclear science and technology, including the synthesis and processing of materials and the remediation of waste disposal sites. Among the actinides, the chemica…

Electronic Structure and Anion Photoelectron Spectroscopy of Uranium–Gold Clusters UAun–, n = 3–7 Open

Rachel M. Harris, Zhaoguo Zhu, Burak A. Tufekci, Deepika Deepika, Puru Jena , et al. · 2023

A collaborative effort between experiment and theory toward elucidating the electronic and molecular structures of uranium-gold clusters is presented. Anion photoelectron spectra of UAu_n^-(n = 3-7) were t…

Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage Open

Lidia Chomicz, Anna Czaja, Karina Falkiewicz, Magdalena Zdrowowicz, Karol Biernacki , et al. · 2023

Single-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these f…

Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC+/0/– Open

Gabriel F. de Melo, Monica Vasiliu, Gaoxiang Liu, Sandra M. Ciborowski, Zhaoguo Zhu , et al. · 2022

A combination of high-level ab initio calculations and anion photoelectron detachment (PD) measurements is reported for the UC, UC^-, and UC⁺ molecules. To better compare the theoretical values with the experime…

Au as a Surrogate for F: The Case of UAu6 vs UF6 Open

Rachel M. Harris, Zhaoguo Zhu, Deepika, Burak A. Tufekci, Kirk A. Peterson , et al. · 2022

Here, anion photoelectron spectroscopy and first-principles quantum chemistry are used to demonstrate to what degree Au can act as a surrogate for F in UF₆ and its anion. Unlike UF₆, UAu₆ exhibits strong li…

Electronic Properties of UN and UN– from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory Open

Gabriel F. de Melo, Monica Vasiliu, Gaoxiang Liu, Sandra M. Ciborowski, Zhaoguo Zhu , et al. · 2022

The results of calculations of the properties of the anion UN^- including electron detachment are described, which further expand our knowledge of this diatomic molecule. High-level electronic structure calculations were conducte…

Experimental and Computational Description of the Interaction of H and H– with U Open

Gabriel F. de Melo, Monica Vasiliu, Mary Marshall, Zhaoguo Zhu, Burak A. Tufekci , et al. · 2022

The results of ab initio correlated molecular orbital theory electronic structure calculations for low-lying electronic states are presented for UH and UH^- and compared to photoelectron spectroscopy measurements. The calculation…

Electron Binding Energy Spectra of AlnPt– Clusters─A Combined Experimental and Computational Study Open

Paulo H. Acioli, Xinxing Zhang, Kit H. Bowen, Julius Jellinek · 2022

Results of size-selected electron photo-detachment experiments and density functional theory calculations on anionic Al_nPt^-, n = 1-7, clusters are presented and analyzed. The measured and calculated spec…

Molecular Properties of Thorium Hydrides: Electron Affinities and Thermochemistry Open

Monica Vasiliu, Mary Marshall, Zhaoguo Zhu, Kit H. Bowen, David A. Dixon · 2022

High-level electronic structure calculations of the ground and low-lying energy electronic states for ThH_x and ThH_x^- for x = 2-5 are reported and compared to available anion photoelectr…

ThAu2−, ThAu2O−, and ThAuOH− anions: Photoelectron spectroscopic and theoretical characterization Open

Zhaoguo Zhu, Mary Marshall, Kit H. Bowen, Kirk A. Peterson · 2022

The thorium–gold negative ions ThAu2−, ThAu2O−, and ThAuOH− have been observed and experimentally characterized by anion photoelectron spectroscopy. These experiments are accompanied by extensive ab initio electronic structure calculations…

Interaction of Th with H0/–/+: Combined Experimental and Theoretical Thermodynamic Properties Open

Monica Vasiliu, Kirk A. Peterson, Mary Marshall, Zhaoguo Zhu, Burak A. Tufekci , et al. · 2022

High-level electronic structure calculations of the low-lying energy electronic states for ThH, ThH^-, and ThH⁺ are reported and compared to experimental measurements. The inclusion of spin-orbit coupling is critical t…

Metal–Metal Bonding in Actinide Dimers: U2 and U2– Open

Sandra M. Ciborowski, Abhishek Mitra, Rachel M. Harris, Gaoxiang Liu, Prachi Sharma , et al. · 2021

Understanding direct metal-metal bonding between actinide atoms has been an elusive goal in chemistry for years. We report for the first time the anion photoelectron spectrum of U₂^-. The threshold of the lowest electr…

Electrophilic Properties of 2′-Deoxyadenosine···Thymine Dimer: Photoelectron Spectroscopy and DFT Studies Open

Piotr Storoniak, Janusz Rak, Haopeng Wang, Yeon Jae Ko, Kit H. Bowen · 2021

The anion radical of the 2'-deoxyadenosine···thymine (dAT^•-) pair has been investigated experimentally and theoretically in the gas phase. By employing negative-ion photoelectron spectroscopy (PES), we have registered a spectrum…

The electron affinity of the uranium atom Open

Sandra M. Ciborowski, Gaoxiang Liu, Moritz Blankenhorn, Rachel M. Harris, Mary Marshall , et al. · 2021

The results of a combined experimental and computational study of the uranium atom are presented with the aim of determining its electron affinity. Experimentally, the electron affinity of uranium was measured via negative ion photoelectro…

Anion photoelectron spectroscopic and relativistic coupled-cluster studies of uranyl dichloride anion, UOCl Open

Mary Marshall, Zhaoguo Zhu, Junzi Liu, Kit H. Bowen, Lan Cheng · 2021

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

Mary Marshall, Zhaoguo Zhu, Junzi Liu, Lan Cheng, Kit H. Bowen · 2021

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^-

Th2O–, Th2Au–, and Th2AuO1,2– Anions: Photoelectron Spectroscopic and Computational Characterization of Energetics and Bonding Open

Zhaoguo Zhu, Mary Marshall, Rachel M. Harris, Kit H. Bowen, Monica Vasiliu , et al. · 2020

The observation and characterization of the anions: Th₂O^-, Th₂Au^-, and Th₂AuO_1,2^- is reported. These species were studied through a synergetic combination of anio…

Molecular anions of thorium studied by negative ion photoelectron spectroscopy Open

Marshall Mary Alice, Lan Cheng, Kirk A. Peterson, Zhaoguo Zhu, Kit H. Bowen · 2020

Photoelectron spectroscopic studies on thorium-gold and thorium-platinum containing cluster anions Open

Zhaoguo Zhu, Marshall Mary Alice, Kit H. Bowen · 2020

ThH5: An Actinide‐Containing Superhalogen Molecule Open

Mary Marshall, Zhaoguo Zhu, Rachel M. Harris, Kit H. Bowen, Wei Wang , et al. · 2020

Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH 2 , ThH 4 , and Th 4 H 15 , as nuclear fuels. Here, we report studies o…

Cover Feature: Magic Clusters PtMg2,3H5− Facilitated by Local σ‐Aromaticity (ChemPhysChem 21/2020) Open

Wei Wang, Jie Wang, Chu Gong, Zhaoguo Zhu, Kit H. Bowen , et al. · 2020

The Cover Feature illustrates how one can stretch the applicability of local aromaticity in discovering a stable cluster. In this study, single σ-local aromaticity that does not cover all the atoms in the PtMg2,3H5- clusters can still make…

Mapping the Electronic Structure of the Uranium(VI) Dinitride Molecule, UN2 Open

Gaoxiang Liu, Chaoqun Zhang, Sandra M. Ciborowski, Ayush Asthana, Lan Cheng , et al. · 2020

A combined anion photoelectron spectroscopic and relativistic coupled-cluster computational study of the electronic structure of the UN₂ molecule is presented. Because the photoelectron spectrum of the uranium dinitride negative…

Boron‐Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster Open

Nikita Fedik, Chaonan Mu, Ivan A. Popov, Wei Wang, Jie Wang , et al. · 2020

Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element w…

CO2 Hydrogenation to Formate and Formic Acid by Bimetallic Palladium–Copper Hydride Clusters Open

Gaoxiang Liu, Patricia Poths, Xinxing Zhang, Zhaoguo Zhu, Mary Marshall , et al. · 2020

Mass spectrometric analysis of the anionic products of interaction between bimetallic palladium-copper tetrahydride anions, PdCuH₄^-, and carbon dioxide, CO₂, in a reaction cell shows an efficient generation…

Ligand Effect on the Electronic Structure of Cobalt Sulfide Clusters: A Combined Experimental and Theoretical Study Open

Gaoxiang Liu, Vikas Chauhan, Alexander P. Aydt, Sandra M. Ciborowski, Andrew Pinkard , et al. · 2019

Recent studies have shown that capping ligands offer a new dimension for fine-tuning the properties of clusters. In this work, we investigate this concept by measuring the anion photoelectron spectra of a series of hexanuclear cobalt sulfi…

The ground state, quadrupole-bound anion of succinonitrile revisited Open

Gaoxiang Liu, Sandra M. Ciborowski, J. Graham, Allyson M. Buytendyk, Kit H. Bowen · 2019

Using a combination of Rydberg electron transfer and negative ion photoelectron spectroscopy, we revisited an earlier study which, based on several separate pieces of evidence, had concluded that trans- and gauche-succinonitrile can form q…

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