New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the am1 wave function: Comparison withab initio hf/6-31g* results

1993 ◽  
Vol 14 (9) ◽  
pp. 1101-1111 ◽  
Author(s):  
George P. Ford ◽  
Bingze Wang
Keyword(s):  
Wave Function ◽  
Electrostatic Potentials ◽  
Semiempirical Calculation ◽  
Molecular Electrostatic Potentials ◽  
New Approach

STUDY OF NANO-STRUCTURED SILICON-PHENYL NANOCLUSTERS TOWARDS SINGLE MOLECULE SENSING

2007 ◽  
Vol 17 (02) ◽  
pp. 327-338 ◽  
Author(s):  
CAROLINA HERRERA ◽  
JORGE M. SEMINARIO
Keyword(s):  
Phenomenological Models ◽  
Single Molecule ◽  
Early Warning ◽  
Electrostatic Potentials ◽  
Point Of View ◽  
Molecular Electrostatic Potentials ◽  
New Approach ◽  
Detection Process

A new approach for the development of nano-sized spectroscopic-based early-warning sensors using molecular electrostatic potentials (MEP) and molecular vibronics (MV) was presented. The use of MEPs allow us to sense and detect specific molecules in elaborated arrays of logical gates which provide the signature of the trapped species and a decision signal of the results of the sensing operation. Molecular vibronics is used to activate/deactivate, control and program the detection process as well as to transmit the information to and from nano-micro interfaces that allow the interaction with microelectronic systems. In order to develop this scenario, it is needed to explain the exact reasons, from an atomistic point of view rather than using phenomenological models the effects of molecules on nanoclusters. We present here a study of silicon-phenyl complexes.

Study of the molecular electrostatic potentials of zeolites: the acidity in offretite

1988 ◽  
Vol 92 (15) ◽  
pp. 4456-4461 ◽  
Author(s):  
A. Goursot ◽  
F. Fajula ◽  
C. Daul ◽  
J. Weber
Keyword(s):  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems

1993 ◽  
Vol 71 (8) ◽  
pp. 1123-1127 ◽  
Author(s):  
Peter Politzer ◽  
M. Edward Grice ◽  
Jane S. Murray ◽  
Jorge M. Seminario
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Electrostatic Potentials ◽  
Electron Delocalization ◽  
Isodesmic Reaction ◽  
Computational Studies ◽  
Electron Systems ◽  
Molecular Electrostatic Potentials ◽  
Lone Pairs

Ab initio computational studies have been carried out for three molecules that are commonly classed as antiaromatic: cyclobutadiene (1), 1,3-diazacyclobutadiene (7), and 1,4-dihydropyrazine (6). Their dinitro and diamino derivatives were also investigated. Stabilizing or destabilizing energetic effects were quantified by means of the isodesmic reaction procedure at the MP2/6-31G*//HF/3-21G level, and calculated molecular electrostatic potentials (HF/STO-5G//HF/3-21G) were used as a probe of electron delocalization. Our results do not show extensive delocalization in the π systems of any one of the three parent molecules. The destabilization found for 1 and 7 is attributed primarily to strain and to repulsion between the localized π electrons in the C=C and C=N bonds, respectively. However, 6 is significantly stabilized, presumably due to limited delocalization of the nitrogen lone pairs. NH2 groups are highly stabilizing, apparently because of lone pair delocalization. NO2 is neither uniformly stabilizing nor destabilizing.

Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of N-(pyridin-2-yl)amides

2021 ◽  
Author(s):  
Amila M. Abeysekera ◽  
Boris B. Averkiev ◽  
Pierre Le Magueres ◽  
Christer B. Aakeröy
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Halogen Bond ◽  
Electrostatic Potentials ◽  
Halogen Bonds ◽  
Molecular Electrostatic Potentials

The roles played by halogen bonds and hydrogen bonds in the crystal structures of N-(pyridin-2-yl)amides were evaluated and rationalised in the context of calculated molecular electrostatic potentials.

scholarly journals INTEGRAL TRANSFORM TECHNIQUE FOR MESON WAVE FUNCTIONS

1996 ◽  
Vol 11 (20) ◽  
pp. 1611-1626 ◽  
Author(s):  
A.P. BAKULEV ◽  
S.V. MIKHAILOV
Keyword(s):  
Wave Function ◽  
Sum Rules ◽  
Integral Transform ◽  
Wave Functions ◽  
Sum Rule ◽  
New Approach ◽  
Exactly Solvable ◽  
The Stability ◽  
The Masses ◽  
Integral Transform Technique

In a recent paper1 we have proposed a new approach for extracting the wave function of the π-meson φπ(x) and the masses and wave functions of its first resonances from the new QCD sum rules for nondiagonal correlators obtained in Ref. 2. Here, we test our approach using an exactly solvable toy model as illustration. We demonstrate the validity of the method and suggest a pure algebraic procedure for extracting the masses and wave functions relating to the case under investigation. We also explore the stability of the procedure under perturbations of the theoretical part of the sum rule. In application to the pion case, this results not only in the mass and wave function of the first resonance (π′), but also in the estimation of π″-mass.

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