Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes

2004 ◽  
Vol 69 (1) ◽  
pp. 177-188 ◽  
Author(s):  
Jiří Fišer ◽  
Tomáš Boublík ◽  
Rudolf Polák
Keyword(s):  
Experimental Data ◽  
Intermolecular Interactions ◽  
Basis Sets ◽  
Geometrical Parameters ◽  
Interaction Energies ◽  
Intermolecular Bond ◽  
Stable Structures ◽  
Good Agreement

Interaction energies of the most stable structures of the title complexes are calculated using the supermolecule CCSD(T) and MP4 methods and aug-cc-pVXZ (X = D, T, Q) basis sets extended by a set of midbond functions centered in the middle of the intermolecular bond. Geometrical parameters for these structures are in very good agreement with experimental data.

Universal Gaussian basis functions in relativistic quantum chemistry: atomic Dirac–Fock–Coulomb and Dirac–Fock–Breit calculations

1992 ◽  
Vol 70 (6) ◽  
pp. 1822-1826 ◽  
Author(s):  
G. L. Malli ◽  
A. B. F. Da Silva ◽  
Yasuyuki Ishikawa
Keyword(s):  
Relativistic Quantum ◽  
Basis Set ◽  
Basis Sets ◽  
Interaction Energies ◽  
Gaussian Basis Sets ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gaussian Basis Set ◽  
Good Agreement

Matrix Dirac–Fock–Coulomb and Dirac–Fock–Breit self-consistent field calculations are performed for a number of neutral atoms. He (Z = 2) through Xe (Z = 54), using the universal Gaussian basis set (18s, 12p, 11d) reported recently by Da Silva etal. The total Dirac–Fock–Coulomb, the Dirac–Fock–Breit, and the Breit interaction energies calculated with this universal Gaussian basis set are in good agreement with the corresponding values obtained by using an extensive well-tempered Gaussian basis set for the He through Ca (Z = 20) atoms. Although this universal Gaussian basis set is inadequate for the calculation of total Dirac–Fock–Coulomb and Dirac–Fock–Breit energies for the Kr, Sr, and Xe atoms, the Breit interaction energies calculated with this basis for these three atoms are in very good agreement with the corresponding Breit interaction energies obtained by using the extensive well-tempered Gaussian basis sets. Work is in progress to generate a more extensive and energetically better universal Gaussian basis set for He through Xe for its use in non-relativistic Hartree–Fock as well as Dirac–Fock self-consistent field calculations on polyatomics involving heavy atoms.

Reversible Stepwise Motion by a Novel Symmetric Scratch Drive Actuator

2002 ◽  
Author(s):  
Shawn Chen ◽  
Wensyang Hsu
Keyword(s):  
Experimental Data ◽  
Material Properties ◽  
Previous Literature ◽  
Geometrical Parameters ◽  
Driving Voltage ◽  
Analysis Scheme ◽  
Simulation Results ◽  
Good Agreement

A novel symmetric scratch drive actuator (SSDA) capable of two-way motion is proposed here. An analysis scheme is presented, and also can be applied to the conventional scratch drive actuator (SDA). The analysis derived here is the first to be able to relate the step increment and driving voltage with given geometrical parameters and material properties for SSDA or SDA. In order to verify the analysis, the simulation results are compared to experimental data of SDA in previous literature [1], and it shows good agreement. In the analysis of SSDA, it is found that SSDA can provide the same order of step increment with the same driving voltage, and it may move in two directions by one device.

Pressure Drop of Fully-Developed, Laminar Flow in Microchannels of Arbitrary Cross-Section

2006 ◽  
Vol 128 (5) ◽  
pp. 1036-1044 ◽  
Author(s):  
M. Bahrami ◽  
M. M. Yovanovich ◽  
J. R. Culham
Keyword(s):  
Experimental Data ◽  
Pressure Drop ◽  
Cross Section ◽  
Numerical Solutions ◽  
Approximate Model ◽  
Arbitrary Cross Section ◽  
Geometrical Parameters ◽  
Polar Moment ◽  
Proposed Model ◽  
Good Agreement

The pressure drop of fully developed, laminar, incompressible flow in smooth mini- and microchannels of arbitrary cross-section is investigated. A compact approximate model is proposed that predicts the pressure drop for a wide variety of shapes. The model is only a function of geometrical parameters of the cross-section, i.e., area, perimeter, and polar moment of inertia. The proposed model is compared with analytical and numerical solutions for several shapes. Also, the comparison of the model with experimental data, collected by several researchers, shows good agreement.

Nitrosyl cyanide and related aspects of the ONCN potential surface

1978 ◽  
Vol 31 (11) ◽  
pp. 2349 ◽  
Author(s):  
BG Gowenlock ◽  
L Radom
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Related Species ◽  
Potential Surface ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Hartree Fock ◽  
Split Valence ◽  
Good Agreement

Ab initio molecular orbital calculations using the restricted Hartree-Fock approach have been carried out for nitrosyl cyanide and related species on the ONCN potential surface. Full geometry optimizations have been performed with the minimal STO-3G and split-valence 4-31G basis sets. Calculated (4-31G) geometries are in good agreement with available experimental data as are the energy changes in the reactions ONCN → NO + CN and NO + CN → N2 + CO. Possible mechanisms are discussed.

Structure, vibrations and relative stability of 1-methylcyclobutene and methylenecyclobutane tautomers using DFT and CCSD methods

2017 ◽  
Vol 16 (05) ◽  
pp. 1750041 ◽  
Author(s):  
Mohammed I. Alomari ◽  
Taher S. Ababneh ◽  
Tareq M. A. Alshboul
Keyword(s):  
Experimental Data ◽  
Spectroscopic Analysis ◽  
Geometrical Parameters ◽  
Stable Isomer ◽  
Relative Stabilities ◽  
Infrared Spectroscopic Analysis ◽  
Energy Formula ◽  
High Level ◽  
Ab Initio And Dft ◽  
Good Agreement

In this study, geometrical optimizations, infrared spectroscopic analysis and relative stabilities of 1-methylcyclobutene and methylenecyclobutane tautomers were investigated by utilizing high-level ab initio and DFT calculations. The thermodynamic data showed that 1-methylcyclobutene is the more stable isomer with enthalpy [Formula: see text][Formula: see text]kcal/mol and Gibbs energy [Formula: see text][Formula: see text]kcal/mol lower than that for methylenecyclobutane at the M06/aug-cc-PVTZ level of theory. These results are in good agreement with the available experimental data. Additionally, the geometrical parameters and vibrational frequencies agree well with the recorded results in literatures.

scholarly journals Numerical analysis of a steady flow in a non-uniform capillary

2020 ◽  
Vol 24 (4) ◽  
pp. 2385-2391
Author(s):  
Ya-Ping Li ◽  
Li-Li Wang ◽  
Jie Fan
Keyword(s):  
Experimental Data ◽  
Finite Element Method ◽  
Finite Element ◽  
Porous Media ◽  
Steady Flow ◽  
Geometrical Structure ◽  
Geometrical Parameters ◽  
The Finite Element Method ◽  
The Given ◽  
Good Agreement

Fluids in porous media driven by the capillary force are greatly affected by capillary?s geometrical structure. The steady flow in a non-uniform capillary is numerically analyzed by the finite element method. With the given initial and boundary conditions, the flow velocity distribution with different geometrical parameters is obtained, and the result is in a good agreement with the experimental data.

CONFORMATIONAL AND DYNAMICAL PROPERTIES OF THE C(O)–CH2–S–H MOIETY IN THIOGLYCOLIC ACID AND METHYLTHIOGLYCOLATE: AN AB INITIO AND DFT STUDY

2002 ◽  
Vol 01 (02) ◽  
pp. 309-317
Author(s):  
A. C. FANTONI
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Electron Correlation ◽  
Thioglycolic Acid ◽  
Basis Sets ◽  
Geometrical Parameters ◽  
Molecular Orbital Calculations ◽  
Dynamical Properties ◽  
Extended Basis ◽  
Different Levels

The results of a series of ab initio molecular orbital calculations on thioglycolic acid and methylthioglycolate are presented. Full geometry optimizations at different levels of theory have been performed for the equilibrium and transition state configurations, in order to determine the height of the inversion barriers, and to obtain information on the relaxation of some geometrical parameters. In spite of using extended basis sets and the inclusion of electron correlation, there is an important inconsistency between the relative position of the thiolic hydrogen derived from experimental data and the ab initio predictions. As regards the barrier height, the results more consistent with the available experimental data are obtained when the Gaussian2 compound methods [G2 and G2(MP2)] are used. The possible influence of an –S–H⋯O = hydrogen bond on the conformational behavior has also been investigated by analyzing the topology of the electron density.

Energy Levels and Electromagnetic Transition of 90-94mo Nuclei Using Ibm-1

2020 ◽  
pp. 149-152
Keyword(s):  
Experimental Data ◽  
Transition Probability ◽  
Energy Levels ◽  
Dynamical Symmetry ◽  
Interacting Boson Model ◽  
Excitation Energies ◽  
Electromagnetic Transition ◽  
Boson Model ◽  
Energy States ◽  
Good Agreement

The energy states for the J , b , ɤ bands and electromagnetic transitions B (E2) values for even – even molybdenum 90 – 94 Mo nuclei are calculated in the present work of "the interacting boson model (IBM-1)" . The parameters of the equation of IBM-1 Hamiltonian are determined which yield the best excellent suit the experimental energy states . The positive parity of energy states are obtained by using IBS1. for program for even 90 – 94 Mo isotopes with bosons number 5 , 4 and 5 respectively. The" reduced transition probability B(E2)" of these neuclei are calculated and compared with the experimental data . The ratio of the excitation energies of the 41+ to 21+ states ( R4/2) are also calculated . The calculated and experimental (R4/2) values showed that the 90 – 94 Mo nuclei have the vibrational dynamical symmetry U(5). Good agreement was found from comparison between the calculated energy states and electric quadruple probabilities B(E2) transition of the 90–94Mo isotopes with the experimental data .

Predicting the Effect of Tire Tread Pattern Design on Thick Film Wet Traction

1977 ◽  
Vol 5 (1) ◽  
pp. 6-28 ◽  
Author(s):  
A. L. Browne
Keyword(s):  
Experimental Data ◽  
Network Design ◽  
Thick Film ◽  
Digital Computer ◽  
Analytical Tool ◽  
Design Practice ◽  
Pattern Design ◽  
Performance Results ◽  
Good Agreement

Abstract An analytical tool is presented for the prediction of the effects of changes in tread pattern design on thick film wet traction performance. Results are reported for studies in which the analysis, implemented on a digital computer, was used to determine the effect of different tread geometry features, among these being the number, width, and lateral spacing of longitudinal grooves and the angle of zigzags in longitudinal grooves, on thick film wet traction. These results are shown to be in good agreement with experimental data appearing in the literature and are used to formulate guidelines for tread groove network design practice.

A New Condition of Formation and Stablity of All Crystalline Systems in a Good Agreement with Experimental Data

2015 ◽  
Vol 11 (3) ◽  
pp. 3224-3228
Author(s):  
Tarek El-Ashram
Keyword(s):  
Experimental Data ◽  
Brillouin Zone ◽  
Electron Concentration ◽  
Free Electron ◽  
Lattice Point ◽  
Valence Electron ◽  
Fermi Gas ◽  
Valence Electron Concentration ◽  
Fermi Sphere ◽  
Good Agreement

In this paper we derived a new condition of formation and stability of all crystalline systems and we checked its validity andit is found to be in a good agreement with experimental data. This condition is derived directly from the quantum conditionson the free electron Fermi gas inside the crystal. The new condition relates both the volume of Fermi sphere VF andvolume of Brillouin zone VB by the valence electron concentration VEC as ;𝑽𝑭𝑽𝑩= 𝒏𝑽𝑬𝑪𝟐for all crystalline systems (wheren is the number of atoms per lattice point).

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