Closo-Boranes, -Carboranes, and -Silaboranes: A Topographical Study Using Electron Density and Molecular Electrostatic Potential

1994 ◽  
Vol 98 (26) ◽  
pp. 6445-6451 ◽  
Author(s):  
Eluvathingal D. Jemmis ◽  
G. Subramanian ◽  
Indira H. Srivastava ◽  
Shridhar R. Gadre
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential

Molecular Electrostatic Potential and Electron Density Topography:  Structure and Reactivity of (substituted arene)Cr(CO)3Complexes

2000 ◽  
Vol 19 (16) ◽  
pp. 3008-3015 ◽  
Author(s):  
C. H. Suresh ◽  
Nobuaki Koga ◽  
Shridhar R. Gadre
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential

scholarly journals Efficient Evaluation of Molecular Electrostatic Potential in Large Systems

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 64
Author(s):  
Rafael Lopez ◽  
Frank Martinez ◽  
Ignacio Ema ◽  
Jose Manuel Garcia de la Vega ◽  
Guillermo Ramirez
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Computation Time ◽  
Basis Set ◽  
Efficient Computation ◽  
Multipole Moments ◽  
Atomic Orbitals ◽  
Electron Density Matrix ◽  
Large Systems

An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the potential as a sum of atomic contributions. These contributions are expressed as a series of irregular spherical harmonics times effective multipole moments and inverse multipole moments, including short-range terms. The problem is split into two steps. The first one consists of the partition/expansion of density accompanied by the computation of multipole moments, and its cost depends on the size of the basis set used in the computation of electron density within the Linear Combination of Atomic Orbitals framework. The second one is the actual computation of the electrostatic potential from the quantities calculated in the first step, and its cost depends on the number of computation points. For a precision in the electrostatic potential of six decimal figures, the algorithm leads to a dramatic reduction of the computation time with respect to the calculation from electron density matrix and integrals involving basis set functions.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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