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 +3 more
core +4 more sources
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 +7 more
doaj +1 more source
QUANTUM MECHANICAL CALCULATIONS OF IR SPECTRA; REACTION ENERGIES OF C-O (R-O) THERMAL BOND RUPTURE FOR CEFUROXIME PRODRUGS [PDF]
مجلة جامعة الانبار للعلوم الصرفة, 2013 PM3 calculations were carried out for the estimation vibration frequencies, IR absorption intensities, normal coordinates and some physical properties as heat of formation, dipole moment, and ΔEHOMO-LUMO ---etc.
REHAB MAJED KUBBA +1 more
doaj +1 more source
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 +5 more
doaj +1 more source
Ab initio calculation of the KRb dipole moments [PDF]
, 2003 The relativistic configuration interaction valence bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation.
A. Derevianko +23 more
core +1 more source
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 +5 more
doaj +1 more source
Screening and antiscreening in fullerene-like cages: Dipole-field amplification with ionic nanocages
Carbon Trends, 2023 The successful synthesis of endohedral complexes consisting of nanoscale carbon cages that can encapsulate small molecules has been a remarkable accomplishment since these systems are ideal models to investigate how confinement effects can induce changes
Pier Luigi Silvestrelli +3 more
doaj
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
On the contribution of density perturbations and gravitational waves to the lower order multipoles of the Cosmic Microwave Background Radiation [PDF]
, 2000 The important studies of Peebles, and Bond and Efstathiou have led to the formula C_l = const/[l(l +1)] aimed at describing the lower order multipoles of the CMBR temperature variations caused by density perturbations with the flat spectrum.
A. DIMITROPOULOS +8 more
core +2 more sources
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 +2 more
doaj +1 more source