scholarly journals Orbital reorganization and its energies in the interaction of CO with Sc, Fe, and Cu

1992 ◽  
Vol 70 (2) ◽  
pp. 301-308 ◽  
Author(s):  
Kazuo Hirai ◽  
Nobuhiro Kosugi
Keyword(s):  
Charge Transfer ◽  
Interaction Energy ◽  
Metal Carbonyl ◽  
Reorganization Energy ◽  
Energy Partitioning ◽  
Basis Set ◽  
Energy Contribution ◽  
Transfer Effects ◽  
Hartree Fock ◽  
Back Donation

The interaction of CO with transition metals (M = Cu, Fe, and Sc) is analyzed using a newly developed method within the framework of the Hartree–Fock approximation. This method reveals reorganization of each orbital by the interaction and its energy contribution. To avoid the basis-set dependence in the energy partitioning, the orbital reorganization energy includes both polarization and charge-transfer effects; however, these effects are clearly distinguished by using orbital contours. The interaction in M–CO is discussed not only in terms of widely accepted components, such as metal 4s–4pσ polarization, CO 5σ – metal 3dσ donation, and metal 3dπ – CO 2π* backdonation, but also by using newly found components, metal 3dσ – 4s and 4s–3dσ polarization, CO 5σ – metal 4pσ donation, metal 3dσ – CO 6σ* back-donation, and CO 1π – 2π* polarization. Keywords: metal carbonyl, interaction energy, orbital reorganization.

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1303-1308
Author(s):  
R. T. Kroemer ◽  
Y. Michopoulos ◽  
B. M. Rode
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Transfer Effects

AbstractAn intermolecular pair potential function for Cu2+-NH3 has been derived based on ab-initio calculations with a ECP-DZV basis set. For copper the original ECP-DZV basis set was modified in order to avoid unwanted charge-transfer effects. The final potential function including anisotropic terms was constructed from a total of 679 configurations.

scholarly journals Separation of Methylene Blue Dye from Aqueous Solution Using Triton X-114 Surfactant

2014 ◽  
Vol 2014 ◽  
pp. 1-16 ◽  
Author(s):  
Arunagiri Appusamy ◽  
Prabisha Purushothaman ◽  
Kalaichelvi Ponnusamy ◽  
Anantharaj Ramalingam
Keyword(s):  
Methylene Blue ◽  
Interaction Energy ◽  
Cloud Point Extraction ◽  
Basis Set ◽  
Blue Dye ◽  
Blue Water ◽  
Interaction Energies ◽  
Hartree Fock ◽  
Triton X ◽  
Physical And Chemical

In this study, the interaction energy between Triton X-114 surfactant + methylene blue or water and methylene blue + water was investigated using Hartree-Fock (HF) theory with 6-31G* basis set. The results of structures and interaction energies show that these complexes have good physical and chemical interactions at atom and molecular levels. However, the Triton X-114 surfactant + methylene blue complex shows stronger molecular interaction compared to other complexes systems. The order of the interaction energy is 4303.472023 (Triton X-114 surfactant + water) > -1222.962 (methylene blue + water) > -3573.28 (Triton X-114 surfactant + methylene blue) kJ·mole−1. Subsequently, the cloud point extraction was carried out for 15 ppm of methylene blue in a mixture at 313.15 and 323.15 K over the surfactant concentration range from 0.01 M to 0.1 M. From the measured data, the excess molar volume was calculated for both phases. The results show a positive deviation in the dilute phase and a negative deviation in the surfactant rich phase. It is confirmed that the interaction between Triton X-114 and methylene blue is stronger than other complex systems due to the presence of chemical and structural orientation. The concentration of dyes and surfactant in the feed mixture and temperature effect in both phases has been studied. In addition, the thermodynamics feasibility and efficiency of the process have also been investigated.

On the nature of the bonding in X-Be-O molecules (X = He, Ne, Ar)

1988 ◽  
Vol 53 (10) ◽  
pp. 2230-2238 ◽  
Author(s):  
Pavel Hobza ◽  
Paul von Ragué Schleyer
Keyword(s):  
Charge Transfer ◽  
Noble Gas ◽  
Basis Set ◽  
Basis Sets ◽  
Reverse Direction ◽  
Basis Set Superposition Error ◽  
Back Donation ◽  
Induction Energy ◽  
Extended Basis ◽  
Split Valence

The noble gas complexes, HeBeO, NeBeO, and ArBeO, discovered calculationally by Koch and Frenking, were reexamined at various theoretical levels. The results depended strongly on the size of the basis set but were insensitive to electron correlation corrections. The MP2 association energies of BeO with the noble gases, obtained with extended basis sets, were 4·80, 4·76, and 10·12 kcal/mol, respectively. The surprising stability of HeBeO (compared to NeBeO) is due to greater charge-transfer from He to BeO (donation) as well as to charge-transfer in the reverse direction (back donation). This compensates for the larger induction energy due to the greater polarizability of neon. The basis set superposition error is very large with split-valence basis sets; improvement of s and p function descriptions strongly reduces but does not completely eliminate this error.

scholarly journals THE INTERACTION OF Co2+-AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS

2010 ◽  
Vol 2 (2) ◽  
pp. 67-73
Author(s):  
Harno Dwi Pranowo ◽  
Foliatini Foliatini ◽  
Karna Wijaya
Keyword(s):  
Charge Transfer ◽  
Comparative Study ◽  
Electron Correlation ◽  
Transfer Effect ◽  
Basis Set ◽  
Basis Sets ◽  
Complex Energy ◽  
Hartree Fock ◽  
Correlation Methods ◽  
The Comparative Study

Research on comparison between Hartree-Fock method and electron correlation methods as well as the effect of size of basis sets on representing interaction of Co2+-NH3 observed from complex energy parameters and optimum geometric parameters have been carried out.The first step is screening basis sets based on charge transfer effect and BSSE value. The selected basis set does not yield charge transfer at 1,4 Å  

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

Analysis of incomplete charge transfer effects in a CMOS image sensor

2013 ◽  
Vol 34 (5) ◽  
pp. 054009 ◽  
Author(s):  
Liqiang Han ◽  
Suying Yao ◽  
Jiangtao Xu ◽  
Chao Xu ◽  
Zhiyuan Gao
Keyword(s):  
Charge Transfer ◽  
Cmos Image Sensor ◽  
Image Sensor ◽  
Transfer Effects

Charge transfer effects on the chemical shift and the line width of the CuKα X-ray flourescence spectra of copper oxides

1989 ◽  
Vol 70 (5) ◽  
pp. 567-571 ◽  
Author(s):  
Jun Kawai ◽  
Yoshimasa Nihei ◽  
Masanori Fujinami ◽  
Yasuhiro Higashi ◽  
Sei Fukushima ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Line Width ◽  
Copper Oxides ◽  
Transfer Effects ◽  
X Ray
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