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Quantum chemical exploration of the binding motifs and binding energies of neutral molecules, radicals and ions with small water clusters: characterisation and astrochemical implications

Journal Article · · Molecular Physics
 [1];  [2];  [3];  [1]
  1. Department of Chemistry, University of California, Berkeley, CA, USA
  2. NASA Ames Research Center, Moffett Field, Mountain View, CA, USA; Bay Area Environmental Research Institute, Moffett Field, Mountain View, CA, USA
  3. NASA Ames Research Center, Moffett Field, Mountain View, CA, USA
Not provided.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-05CH11231
OSTI ID:
2422589
Journal Information:
Molecular Physics, Journal Name: Molecular Physics Journal Issue: 7-8 Vol. 122; ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English

References (62)

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions journal January 2019
Ground and Excited States Of OH(H2O)n Clusters journal July 2015
An Approach to Estimate the Binding Energy of Interstellar Species journal July 2018
Automated exploration of the low-energy chemical space with fast quantum chemical methods journal January 2020
Binding energies: New values and impact on the efficiency of chemical desorption journal March 2017
Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide journal January 2018
Cassini Ion and Neutral Mass Spectrometer: Enceladus Plume Composition and Structure journal March 2006
Considerations Regarding Interstellar Molecules journal July 1937
Ab Initio Study of the Isomeric Equilibrium of the HCN···H2O and H2O···HCN Hydrogen-Bonded Clusters journal August 2006
Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters journal April 2008
Electron Binding Energies of Aqueous Alkali and Halide Ions:  EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations journal May 2005
Binding Energies of Hexahydrated Alkaline Earth Metal Ions, M 2+ (H 2 O) 6 , M = Mg, Ca, Sr, Ba:  Evidence of Isomeric Structures for Magnesium journal March 1999
Quantum Mechanical Simulations of the Radical–Radical Chemistry on Icy Surfaces journal March 2022
Small Charged Water Clusters:  Cations journal April 1999
Microwave Detection of Interstellar Formaldehyde journal March 1969
Binding Energies of Interstellar Molecules on Crystalline and Amorphous Models of Water Ice by Ab Initio Calculations journal November 2020
Unusual Chemical Processes in Interstellar Chemistry: Past and Present journal December 2021
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy journal January 2014
Interaction of the NH 2 Radical with the Surface of a Water Droplet journal September 2015
Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. I. Optimal structures and vibrational spectra journal December 1993
Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH 3 :H 2 O Molecular Ices Containing Purine journal August 2017
Structure and Stability of Water Clusters (H 2 O) n , n = 8−20:  An Ab Initio Investigation journal November 2001
Low-mass nitrogen-, oxygen-bearing, and aromatic compounds in Enceladean ice grains journal October 2019
The Molpro quantum chemistry package journal April 2020
High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride journal December 2020
Quantum Chemical Investigations on Molecular Clusters journal October 2014
Detection of Water in Interstellar Regions by its Microwave Radiation journal February 1969
A Computational and Experimental View of Hydrogen Bonding in Glycerol Water Clusters journal March 2022
Macromolecular organic compounds from the depths of Enceladus journal June 2018
Evidence for the Molecular Origin of Some Hitherto Unidentified Interstellar Lines journal June 1940
Atlas of putative minima and low-lying energy networks of water clusters n = 3–25 journal December 2019
Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water) 1 - 6 Clusters journal April 2004
Thymine and Other Prebiotic Molecules Produced from the Ultraviolet Photo-Irradiation of Pyrimidine in Simple Astrophysical Ice Analogs journal October 2013
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package journal August 2021
Accurate Predictions of Water Cluster Formation, (H 2 O) n =2−10 journal November 2010
Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life journal April 2016
Water clusters: Contributions of binding energy and entropy to stability journal November 1993
Cation, Anion, and Radical Isomers of C 4 H 4 N: Computational Characterization and Implications for Astrophysical and Planetary Environments journal February 2020
The Rotational Spectrum of the Water-Hydroperoxy Radical (H2O-HO2) Complex journal March 2006
Formation of the methyl cation by photochemistry in a protoplanetary disk journal June 2023
Photochemistry and Photophysics of n -Butanal, 3-Methylbutanal, and 3,3-Dimethylbutanal: Experimental and Theoretical Study journal November 2011
Theoretical study of HCN–water interaction: five dimensional potential energy surfaces journal January 2017
Spectroscopic studies of anion complexes and clusters: A microscopic approach to understanding anion solvation journal January 2003
Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H2O ices under astrophysical conditions journal September 2010
Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods journal February 2013
Do Hydroxyl Radical−Water Clusters, OH(H 2 O) n , n = 1−5, Exist in the Atmosphere? journal December 2006
Detection of N H 3 Molecules in the Interstellar Medium by Their Microwave Emission journal December 1968
Radical hydrogen bonding: Origin of stability of radical-molecule complexes journal October 2007
The condensation and vaporization behavior of H2O: CO ices and implications for interstellar grains and cometary activity journal November 1988
On the Nature of Interactions of Radicals with Polar Molecules journal November 2013
Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks journal March 2020
Chemistry and charge transfer phenomena in water cluster cations journal November 1997
Binding Energy of Molecules on Water ice: Laboratory Measurements and Modeling journal July 2016
Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods journal May 2012
Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters:  NH3(H2O)n,n= 3, 4 journal October 2002
Binding Energy of the Benzene−Water Cluster Cation:  An Ar-Mediated IR Photodissociation Study journal October 2004
A Three-phase Approach to Grain Surface Chemistry in Protoplanetary Disks: Gas, Ice Surfaces, and Ice Mantles of Dust Grains journal November 2019
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Spectroscopy of Radicals, Clusters, and Transition States Using Slow Electron Velocity-Map Imaging of Cryogenically Cooled Anions journal April 2023
Global minima of water clusters (H2O)n, n≤21, described by an empirical potential journal April 1998
Ammonia−Water Cation and Ammonia Dimer Cation journal June 2009
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C 4 H 2 + , C 6 H 2 + and C 6 H 4 + and their formation paths from acetylene and its fragments journal January 2015

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