Results 221 to 230 of about 247,330 (265)

Theoretical Calculation of the Electronic States of C2+

The Journal of Chemical Physics, 1968
Results of ab initio calculations are presented for a series of valence levels of C2+ and for the two lowest states of C2 (x 1Σg+and X′ 3Πu). Correlation energies of all the levels are estimated by a new scheme taking into account near-degeneracy effects in the molecule and in the constituent ion pairs.
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Theoretical calculation of pentachlorophenol spectrum

2011 International Conference on Multimedia Technology, 2011
Use the density functional optimization (DFT) B3LYP/6-311++G(d,p) to calculate the structure and infrared spectrum of pentachlorophenol. Besides, us the time-dependent density functional (TDDFT) B3LYP/6-311++G(d,p) to calculate uv-visible absorption spectrum of pentachlorophenol.
null Jianbin Du, null Yanlin Tang, null Bo Long   +2 more
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Additional theoretical calculations.

Alternative approach using replica-trick, full derivation of effective persistence length, and generalization to correlated disorder.
Witzky, Yannick, Schmid, Friederike, Nikoubashman, Arash   +2 more
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Theoretical calculations of heavy-atom isotope effects

Computers & Chemistry, 1995
An overview of calculations of isotope effects on biochemical and chemical reactions using quantum chemistry methods is presented. Usefulness of different levels of theoretical scrutiny for such calculations is critically discussed.
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Theoretical calculations on the basicity of amines

Journal of Molecular Structure: THEOCHEM, 1989
Abstract Good linear correlations (r = 0.903 − 0.974) were found between the pKa, of nitrogen bases (pyridine-, aniline-derivatives, aliphatic amines) measured in aqueous solution and the minimum of the molecular electrostatic potential. The prediction of pKa for different types of amines seems possible with an accuracy of ~ 0.5 units.
P. Nagy, K. Novak, G. Szasz
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Theoretical Calculation of Thermal Transmittance

Applied Mechanics and Materials, 2016
The article is focused on the theoretical calculation of thermal transmittance for new plastic window frame. Constant making the thermos-technical requirements stricter lays higher demands on improvement of window frames which the weakest element from the point of heat engineering.
Adela Palková, Milan Palko
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Calculation of Theoretical Productivity Factor

Transactions of the AIME, 1942
A method has been developed whereby one may calculate the productivityfactors of producing formations from a knowledge of the reservoir conditions.Account is taken not only of the heterogeneous character of the gas-oil flowsystem but also of the detailed variations with pressure of the shrinkage andviscosity of the oil, the solubility of the gas in the
H.H. Evinger, M. Muskat
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Theoretical calculation of Martian airmass

Icarus, 1973
Analysis of spectroscopic observations of Mars requires values of the effective Martian airmass to obtain true abundances. Semi-arbitrary assumptions for the airmass correction have been used in most of the past publications on the subject. We have computed detailed values corresponding to specified slits superimposed on the disk of the planet, giving
Jerry H. Woodman, Edwin S. Barker
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Theoretical calculations of turbulent bispectra

Journal of Fluid Mechanics, 1980
One-dimensional bispectra are computed from the statistical theory of turbulence (using the Test Field Model) and are compared with experiments. For an inertial range, we obtain B(k1, p1) = εk−3F(θ), where B is the two-dimensional Fourier transform of $\langle u({\bf x})u({\bf x}+\hat{\imath}\xi_1)u({\bf x}+\hat{\imath}\xi_2)\rangle $ with respect to ...
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Theoretical calculation of carbon clusters

International Journal of Quantum Chemistry, 1997
Structural parameters and energy have been calculated for C1-3 and C9 clusters using density functional theory through the deMon program. The C1-3 clusters were fully optimized using deMon; different basis sets were tested in order to choose the suitable one to be used in the C9 clusters.
Esther Agacino Valdes, Pablo De La Mora, Miguel Castro, Jaime Keller   +3 more
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