Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters.
Explore this paper's citation graph
Summary
This study lays the foundations for a condensed phase treatment based on the electronic structure of hydrogen fluoride on a very high level of theory using a static quantum chemical approach employing density functional theory, second order Møller-Plesset perturbation theory and the coupled cluster singles, doubles with perturbative triples method in combination with several basis sets.
- Type
- article
- Published
- 2011-03-18
- Cited by
- 43
- References
- 98
- OpenAlex
- https://openalex.org/W1997195376
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:37736224
Keywords
Cluster (spacecraft), Quantum chemical, Hydrogen fluoride, Chemical physics, Phase (matter)
References
- Coupled-cluster singles and doubles for extended systems.
- Structural studies of liquid hydrogen fluoride by neutron diffraction
- Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer.
- Computer simulations of liquid HF by a newly developed polarizable potential model
- New correlation factors for explicitly correlated electronic wave functions.
- Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program
- Energy screening for the incremental scheme: application to intermolecular interactions.
- Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.
- The molecular beam spectrum and the structure of the hydrogen fluoride dimer
- Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states
- Basis set limit CCSD(T) harmonic vibrational frequencies.
- Generalized Gradient Approximation Made Simple.
- Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes
- Structure and dynamics of associated molecular systems. I. Computer simulation of liquid hydrogen fluoride
- High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling
- Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO.
- First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.
- Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
- Theory of complicated liquids: Investigation of liquids, solvents and solvent effects with modern theoretical methods
- A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid
Cited by
- More Stable Template Localization for an Incremental Focal-Point Approach-Implementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane.
- Graph theoretical enumeration of topology-distinct structures for hydrogen fluoride clusters (HF)n (n ≤ 6).
- Anticooperativity of FHF hydrogen bonds in clusters of the type F− × (HF)n, RF × (HF)n and XF × (HF)n, R = alkyl and X = H, Br, Cl, F
- Binary systems from quantum cluster equilibrium theory.
- Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations.
- Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method.
- Incremental evaluation of coupled cluster dipole polarizabilities.
- A one-parameter quantum cluster equilibrium approach.
- Structural properties of methanol-water binary mixtures within the quantum cluster equilibrium model.
- Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes
- Importance of structural motifs in liquid hydrogen fluoride.
- New accurate benchmark energies for large water clusters: DFT is better than expected
- Hydrogen bond-mediated structural order in hydroxylated bis-MPA dendritic polymers: Experimental and molecular dynamics simulation study
- Incremental Scheme: A General Approach For Electron Correlation Computations of Large Molecules
- Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.
- Accurate calculation of binding energies for molecular clusters – Assessment of different models
- Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.
- Non-covalent Interactions of CO₂ with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems.
- Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies.
- Incremental Scheme for Intermolecular Interactions: Benchmarking the Accuracy and the Efficiency.
Related papers
- Occurrence of Fluoride in the Groundwater of Kaltungo Area and Environs, North Eastern Nigeria
- Tealeaves may release or absorb fluoride, depending on the fluoride content of water.
- Variations in the fluoride levels of drinking water in South Africa. Implications for fluoride supplementation.
- Concentration of Fluoride in Cow's and Buffalo's Milk in Relation to Varying Levels of Fluoride Concentration in Drinking Water of Mathura City in India- A Pilot Study.
- Fluoride Concentration Modelling in Konya City Drinking Water Wells via Geographical Information System
- Retention of fluoride with time in man.
- The Origin and Geochemical Behavior of Fluoride in Bedrock Groundwater: A Case Study in Samseung Area (Boeun, Chungbuk)
- Monitoring of Fluoride in Groundwater Resources of Iran
- DETERMINATION OF FLUORIDE PROCEDURE BASED UPON DIFFUSION OF HYDROGEN FLUORIDE