Results 11 to 20 of about 75,155 (342)

Electric Properties of Molecule Zr₂Fe Based on the Full Relativistic Theory

Molecules, 2019
The present work is devoted to the study of the electric properties: electric dipole moment, electric quadrupole moment, electric field gradients and electric dipole polarizability of molecule Zr2Fe on base of the full relativistic theory with basis set ...
Jiangfeng Song, Li Zhang, Xianggang Kong, Xiaoyu Hu, Daqiao Meng, Zhenghe Zhu   +5 more
doaj   +1 more source

Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods

SN Applied Sciences, 2021
The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set.
M. T. Ottou Abe, C. L. Nzia, L. Sidjui Sidjui, R. A. Yossa Kamsi, C. D. D. Mveme, Y. Tadjouteu Assatse, J. M. B. Ndjaka, G. W. Ejuh   +7 more
doaj   +1 more source

Relativistic and correlation effects on molecular properties - the interhalogens CIF, BrF, BrCI, IF, ICI and IBr [PDF]

, 1998
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is studied by comparing relativistic and nonrelativistic calculations.
Jong, W.A. de, Nieuwpoort, W.C., Styszynski, J., Visscher, L.   +3 more
core   +4 more sources

Diatomic molecule in a strong infrared laser field: level-shifts and bond-length change due to laser-dressed Morse potential

New Journal of Physics, 2023
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment function, and we ...
Sándor Varró, Szabolcs Hack, Gábor Paragi, Péter Földi, Imre F Barna, Attila Czirják   +5 more
doaj   +1 more source

Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters

E-Journal of Chemistry, 2012
Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde, Francisco Díaz-Cedillo, Elodia Garcia-Cervera   +2 more
doaj   +1 more source

Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers

Molecules, 2004
Valence topological charge-transfer (CT) indices are applied to the calculationof dipole moments. The algebraic and vector semisum CT indices are defined. Thecombination of CT indices allows the estimation of the dipole moments.
Francisco Torrens
doaj   +1 more source

Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities [PDF]

, 2013
The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide.
Coe, J. P., Paterson, M. J., Taylor, D. J.   +2 more
core   +2 more sources

On Dipole Moments and Hydrogen Bond Identification in Water Clusters [PDF]

The Journal of Physical Chemistry A, 2016
It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in determining the resulting dipole moments of the system. (By cutting them, one gets much smaller dipole moments for the individual monomers-close to the values one obtains by using a Bader-type ...
Bakó, Imre, Mayer, István
openaire   +3 more sources

A Química Quântica na compreensão de teorias de Química Orgânica The Quantum Chemistry in the understanding of theories of Organic Chemistry

Química Nova, 2010
Quantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry ...
Régis Casimiro Leal, José Machado Moita Neto, Francisco das Chagas Alves Lima, Chistiane Mendes Feitosa   +3 more
doaj   +1 more source

Ab Initio Studies: Effect of Various Substituted on Structural Parameters and Charge Transfer Energy of the Nafazolin drug and its Nano Carrier on Fullerene

International Journal of New Chemistry, 2020
A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity.
Maryam Sartipi
doaj   +1 more source