Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters

2015 ◽  
Vol 17 (23) ◽  
pp. 15258-15273 ◽  
Author(s):  
Anmol Kumar ◽  
Shridhar R. Gadre ◽  
Xiao Chenxia ◽  
Xu Tianlv ◽  
Steven Robert Kirk ◽  
...  
Keyword(s):  
Charge Density ◽  
Phase Diagrams ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Water Clusters ◽  
Scalar Fields ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Quantum Topology

The topological diversity of sets of isomers of water clusters (W = H2O)n, 7 ≤ n ≤ 10, is analyzed employing the scalar fields of total electronic charge density ρ(r) and the molecular electrostatic potential (MESP).

Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study

Pteridines ◽  
1998 ◽  
Vol 9 (2) ◽  
pp. 85-90 ◽  
Author(s):  
Gilbert Reibnegger ◽  
Renate Horejsi ◽  
Karl Oettl ◽  
Walter Mlekusch
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Characteristics ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Hartree Fock

SummaryAb initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.

Electronic charge density and bonding in two NiAs‐type solids: TiS and VS

1982 ◽  
Vol 76 (8) ◽  
pp. 4080-4088 ◽  
Author(s):  
Jan Nakahara ◽  
Hugo Franzen ◽  
David K. Misemer
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Nias Type

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

Electronic Charge Density Analysis of Li-Doped Polyacetylene: Molecular vs Periodic Descriptions and Nature of Li-to-Chain Bonding

2013 ◽  
Vol 117 (2) ◽  
pp. 725-730 ◽  
Author(s):  
Minhhuy Hô ◽  
Alejandra M. Navarrete-López ◽  
Claudio M. Zicovich-Wilson ◽  
Alejandro Ramírez-Solís
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Density Analysis
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