scholarly journals Density functional electric response properties of molecules in Cartesian grid

2018 ◽  
Vol 118 (20) ◽  
pp. e25708 ◽  
Author(s):  
Abhisek Ghosal ◽  
Tanmay Mandal ◽  
Amlan K. Roy
Keyword(s):  
Density Functional ◽  
Cartesian Grid ◽  
Electric Response ◽  
Response Properties

Computational Spectroscopic Characterization of a Bistable Binuclear Complex [(CO)2(benzoate)FeII/III(terephthalate)CoIII/II(benzoate)(CO)2]+

2018 ◽  
Vol 71 (5) ◽  
pp. 348 ◽  
Author(s):  
Hossein Shirani ◽  
Hassan Sabzyan
Keyword(s):  
Binuclear Complex ◽  
Density Functional ◽  
Complex Analysis ◽  
Dipole Moments ◽  
Spectroscopic Characterization ◽  
Optical Rotatory Dispersion ◽  
Global Changes ◽  
Electric Response ◽  
Late Transition ◽  
Cis And Trans

Electric dipole moments, polarizabilities, and IR, Raman, optical rotatory dispersion, and electronic and vibrational circular dichroism spectra of the four cis–trans isomers of the proposed [(CO)2(benzoate)FeII/III(terephthalate)CoIII/II(benzoate)(CO)2]+ binuclear complex, having bistablity due to intramolecular charge transfer (IMCT), is investigated using the time-dependent density functional theory ((TD)DFT) B3LYP/6–31G(d,p)[LanL2DZ] method. Results show that the two FeII–CoIII and FeIII–CoII IMCT states of this binuclear complex have distinctly different spectroscopic, optical, and electric response properties, and are sensitive to the cis–trans arrangement of the ligands around the two metallic centres. Furthermore, intrinsic reaction coordinates inter-connecting the two IMCT states are identified using the Duschinsky matrix method. Only one or two of the normal coordinates remain almost (above 80 %) intact during the IMCT reaction which denotes global changes in the bonding strengths and potential energy hypersurface of this bistable binuclear complex. Analysis of the calculated spin densities characterizes the IMCT transition state structures of the trans–trans, cis–cis, and trans–cis isomers as early, early, and late transition states, respectively.

A NATURAL ORBITAL FUNCTIONAL STUDY FOR THE ELECTRIC RESPONSE PROPERTIES OF MOLECULES

2005 ◽  
Vol 04 (04) ◽  
pp. 1165-1173 ◽  
Author(s):  
PAVEL LEIVA ◽  
MARIO PIRIS
Keyword(s):  
Finite Field ◽  
Reasonable Agreement ◽  
Dipole Moments ◽  
Functional Method ◽  
Functional Study ◽  
Electric Response ◽  
Natural Orbital ◽  
Response Properties ◽  
Field Approach

This paper presents dipole moments, static isotropic polarizabilities and polarizability anisotropies of 20 molecules calculated in the framework of a new natural orbital functional method. All calculations have been performed using a finite field approach. Comparison with other correlated methods (CCSD(T), B3LYP) shows a reasonable agreement in the prediction of electric response properties by this new functional.

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