Xe···OCS: Relatively Straightforward?

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  
Keyword(s):  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

Xe···OCS: Relatively Straightforward?

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  
Keyword(s):  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

scholarly journals Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

Structure of dichlorine monoxide as studied by microwave spectroscopy. Determination of equilibrium structure by a modified mass dependence method

1981 ◽  
Vol 86 (1) ◽  
pp. 241-249 ◽  
Author(s):  
Munetaka Nakata ◽  
Masaaki Sugie ◽  
Harutoshi Takeo ◽  
Chi Matsumura ◽  
Tsutomu Fukuyama ◽  
...  
Keyword(s):  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependence ◽  
Dichlorine Monoxide

Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane

2018 ◽  
Vol 148 (6) ◽  
pp. 064306 ◽  
Author(s):  
Natalja Vogt ◽  
Jean Demaison ◽  
Heinz Dieter Rudolph ◽  
Marcos Juanes ◽  
Jairo Fernández ◽  
...  
Keyword(s):  
Equilibrium Structure ◽  
Regression Method ◽  
Mixed Regression ◽  
Mass Dependent

Rotational spectra of rare isotopic species of bromofluoromethane: Determination of the equilibrium structure from ab initio calculations and microwave spectroscopy

2007 ◽  
Vol 127 (16) ◽  
pp. 164302 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Agostino Baldacci ◽  
Alessandro Baldan ◽  
Christine Michauk ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Rotational Spectra ◽  
Isotopic Species

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

scholarly journals Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

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