Binding Energies of N-Bearing Astrochemically-Relevant Molecules on Water Interstellar Ice Models. A Computational Study

[1]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[2]  L. Pauling.  The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement , 1935 .

[3]  A. Becke.  A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .

[4]  R. Garrod.  A THREE-PHASE CHEMICAL MODEL OF HOT CORES: THE FORMATION OF GLYCINE , 2013, 1302.0688.

[5]  T. Lamberts,et al.  Grain Surface Models and Data for Astrochemistry , 2017, Space Science Reviews.

[6]  Stefan Grimme,et al.  Accurate description of van der Waals complexes by density functional theory including empirical corrections , 2004, J. Comput. Chem..

[7]  E. Dishoeck.  Astrochemistry of dust, ice and gas: introduction and overview , 2014, 1411.5280.

[8]  E. Herbst,et al.  Models of gas-grain chemistry in dense interstellar clouds with complex organic molecules , 1992 .

[9]  A. Tielens,et al.  Interstellar solid CO: polar and nonpolar interstellar ices. , 1991, The Astrophysical journal.

[10]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .

[11]  Eric Herbst,et al.  The formation and depletion of molecules in dense interstellar clouds , 1973 .

[12]  Ian W. M. Smith,et al.  Astrochemistry and Astrobiology , 2013 .

[13]  E. V. van Dishoeck.  Astrochemistry of dust, ice and gas: introduction and overview. , 2014, Faraday discussions.

[14]  E. Herbst,et al.  Complex Organic Interstellar Molecules , 2009 .

[15]  T. Tsuneda.  Density Functional Theory in Quantum Chemistry , 2014 .

[16]  Stefan Grimme,et al.  Corrected small basis set Hartree‐Fock method for large systems , 2013, J. Comput. Chem..

[17]  C. Ceccarelli,et al.  IR spectral fingerprint of carbon monoxide in interstellar water–ice models , 2018, Monthly Notices of the Royal Astronomical Society.

[18]  P. Parneix.  Molecular dynamics simulation of the H 2 recombination on a graphite surface , 1998 .

[19]  P. Ugliengo,et al.  Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation , 1996 .

[20]  J. D. Bernal,et al.  A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .

[21]  D. R. Bates,et al.  The Density of Molecules in Interstellar Space. , 1951 .

[22]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.