scholarly journals Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

2019 ◽  
Author(s):  
Maxim Ivanov ◽  
Felix Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Laser Cooling ◽  
Rational Design ◽  
Information Science ◽  
Earth Metal ◽  
Equation Of Motion ◽  
Laser Cool ◽  
Coupled Cluster ◽  
Metal Derivatives ◽  
High Level ◽  
Cluster Methods

<div> <div> <div> <p>Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. We report a systematic study of structural and optical proper- ties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and gen- eralize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules. </p> </div> </div> </div>

scholarly journals Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

2019 ◽  
Author(s):  
Maxim Ivanov ◽  
Felix Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Laser Cooling ◽  
Rational Design ◽  
Information Science ◽  
Earth Metal ◽  
Equation Of Motion ◽  
Laser Cool ◽  
Coupled Cluster ◽  
Metal Derivatives ◽  
High Level ◽  
Cluster Methods

<div> <div> <div> <p>Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. We report a systematic study of structural and optical proper- ties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and gen- eralize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules. </p> </div> </div> </div>

Visible-light Photoresponse of Nitrogen-doped TiO2: Excited State Studies Using Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

2010 ◽  
Vol 1263 ◽  
Author(s):  
Niranjan Govind ◽  
Roger Rousseau ◽  
Amity Andersen ◽  
Karol Kowalski
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Experimental Findings ◽  
High Level ◽  
Cluster Methods ◽  
Compare And Contrast

AbstractTo shed light on the nature of the electronic states at play in N-doped TiO2 nanoparticles, we have performed detailed ground and excited state calculations on pure and N-doped TiO2 rutile using an embedding model. We have validated our model by comparing ground-state embedded results with those obtained from periodic DFT calculations. Our results are consistent with periodic calculations. Using this embedding model we have performed B3LYP based TDDFT calculations of the excited state spectrum. We have also studied the lowest excitations using high-level equation-of-motion coupled cluster (EOMCC) approaches involving all single and inter-band double excitations. We compare and contrast the nature of the excitations in detail for the pure and doped systems using these calculations. Our calculations indicate a lowering of the bandgap and confirm the role of the N3- states on the UV/Vis spectrum of N-doped TiO2 rutile supported by experimental findings.

scholarly journals Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19447-19457 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Felix H. Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Rational Design ◽  
Information Science ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Quantum Information Science ◽  
Cold Molecules ◽  
Cluster Calculations ◽  
New Sensors ◽  
New Phenomena ◽  
Coupled Cluster Calculations

Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena.

scholarly journals Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

2020 ◽  
Author(s):  
Maxim Ivanov ◽  
Felix Bangerter ◽  
Paweł Wójcik ◽  
Anna I. Krylov
Keyword(s):  
Organic Chemistry ◽  
Laser Cooling ◽  
Alkaline Earth ◽  
Information Science ◽  
Organic Molecules ◽  
Earth Metal ◽  
Reaction Dynamics ◽  
Precision Measurements ◽  
Coupled Cluster ◽  
Ultracold Molecules

Ultracold organic chemistry enables studies of reaction dynamics and mechanisms in quantum regime. Access to ultracold molecules hinges on the ability to efficiently scatter<br>multiple photons via quasi-closed cycling transitions and, in practice, is complicated by the complex electronic structure of polyatomic molecules. Using equation-of-motion coupled-cluster (EOM-CC) calculations, we demonstrate that an alkaline earth metal attached to various aromatic ligands (such as benzene, phenol, cyclopentadienyl and pyrrolide) feature nearly-closed cycling transitions with only a few additional repump lasers. We also show that aromatic ligands such as benzene can accommodate multiple cycling centers in various geometrical configurations and may open new avenues in quantum information science, precision measurements, and ultracold chemistry.

In Search of Molecular Ions for Optical Cycling: A Difficult Road

2020 ◽  
Author(s):  
Maxim Ivanov ◽  
Thomas-C. Jagau ◽  
Guo-Zhu Zhu ◽  
Eric R. Hudson ◽  
Anna Krylov
Keyword(s):  
Information Science ◽  
Equation Of Motion ◽  
Molecular Ions ◽  
Coupled Cluster ◽  
Photon Scattering ◽  
Quantum Information Science ◽  
Neutral Species ◽  
Cluster Methods ◽  
Structure Patterns ◽  
Difficult Road

<div> <div> <div> <p>Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods. Inspired by the electronic structure patterns of laser-cooled neutral molecules, we establish the design principles for molecular ions and explore various possible cationic molecular frameworks. The results show identifying a perfect molecular ion for optical cycling is challenging, yet possible. Among various possible diatomic molecules we suggest several candidates, which require further attention from both theory and experiment: YF+, SiO+, PN+, SiBr+, and BO+. </p> </div> </div> </div>

scholarly journals Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

2020 ◽  
Author(s):  
Maxim Ivanov ◽  
Felix Bangerter ◽  
Paweł Wójcik ◽  
Anna I. Krylov
Keyword(s):  
Organic Chemistry ◽  
Laser Cooling ◽  
Alkaline Earth ◽  
Information Science ◽  
Organic Molecules ◽  
Earth Metal ◽  
Reaction Dynamics ◽  
Precision Measurements ◽  
Coupled Cluster ◽  
Ultracold Molecules

Ultracold organic chemistry enables studies of reaction dynamics and mechanisms in quantum regime. Access to ultracold molecules hinges on the ability to efficiently scatter<br>multiple photons via quasi-closed cycling transitions and, in practice, is complicated by the complex electronic structure of polyatomic molecules. Using equation-of-motion coupled-cluster (EOM-CC) calculations, we demonstrate that an alkaline earth metal attached to various aromatic ligands (such as benzene, phenol, cyclopentadienyl and pyrrolide) feature nearly-closed cycling transitions with only a few additional repump lasers. We also show that aromatic ligands such as benzene can accommodate multiple cycling centers in various geometrical configurations and may open new avenues in quantum information science, precision measurements, and ultracold chemistry.

In Search of Molecular Ions for Optical Cycling: A Difficult Road

2020 ◽  
Author(s):  
Maxim Ivanov ◽  
Thomas-C. Jagau ◽  
Guo-Zhu Zhu ◽  
Eric R. Hudson ◽  
Anna Krylov
Keyword(s):  
Information Science ◽  
Equation Of Motion ◽  
Molecular Ions ◽  
Coupled Cluster ◽  
Photon Scattering ◽  
Quantum Information Science ◽  
Neutral Species ◽  
Cluster Methods ◽  
Structure Patterns ◽  
Difficult Road

<div> <div> <div> <p>Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods. Inspired by the electronic structure patterns of laser-cooled neutral molecules, we establish the design principles for molecular ions and explore various possible cationic molecular frameworks. The results show identifying a perfect molecular ion for optical cycling is challenging, yet possible. Among various possible diatomic molecules we suggest several candidates, which require further attention from both theory and experiment: YF+, SiO+, PN+, SiBr+, and BO+. </p> </div> </div> </div>

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

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