Nonadiabatic Calculation of Dipole Moments
نویسنده
چکیده
We review some of the few available nonadiabatic calculations of dipole moments. We show that those carried out in a laboratory–fixed set of coordinate axes are bound to fail and discuss the more reasonable ones in a molecule–fixed reference frame. For completeness we also describe the standard Born–Oppenheimer calculations of dipole moments. We briefly address the experimental estimation of dipole moments from the Stark shift of spectral lines and argue that it does not provide such property but a sort of energy–weighted average of dipole transition moments.
منابع مشابه
On nonadiabatic calculation of dipole moments.
We show that a recent non-Born-Oppenheimer calculation of dipole moments exhibits obscure points and is not consistent with the well known Hellmann-Feynman theorem.
متن کاملA theoretical study of dipole moments, energy levels and structural parameters in the Oxymetazoline drug as a nano carrier based on fullerene with changing substitution
Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the blood vessels in your nose and sinuses leads to drainage of these areas and a decrease in congestion. Oxymetazoline is an adrenomimetic that nonselectively agonizes α1...
متن کاملAb Initio study on nano carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol drug about Substituted effect in energy levels, dipole moment and structural parameters
Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedi...
متن کاملAb initio study & Density functional investigational of Adenine & Thymine; Comparison of primitive Gaussian and NBO calculation
We have performed quantum-chemical ab initio in various basis sets at the Hartree-Fock andB3LYP levels for Adenine and Thymine with the program GAUSSIAN98. The Dipole,Quadrupole, Octapole and Hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. The most stabilized forms of these molecules are observed in 6-311++G** basis set. We have evaluated coefficient hybr...
متن کاملComputation of the dipole moments of proteins.
A simple and computationally feasible procedure for the calculation of net charges and dipole moments of proteins at arbitrary pH and salt conditions is described. The method is intended to provide data that may be compared to the results of transient electric dichroism experiments on protein solutions. The procedure consists of three major steps: (i) calculation of self energies and interactio...
متن کامل