Dipole moments and orbital energies from ARCANA: A semi-empirical molecular orbital calculation program

2009 ◽  
Vol 5 (S5) ◽  
pp. 307-316 ◽  
Author(s):  
Joyce H. Corrington ◽  
H. S. Aldrich ◽  
C. W. Mccurdy ◽  
L. C. Cusachs
Keyword(s):  
Molecular Orbital ◽  
Dipole Moments ◽  
Molecular Orbital Calculation ◽  
Orbital Energies ◽  
Semi Empirical

THE INVESTIGATION OF ELECTRONIC PROPERTIES AND MICROSCOPIC SECOND-ORDER NONLINEAR OPTICAL BEHAVIOR OF 1-SALICYLIDENE-3-THIO-SEMICARBAZONE

2007 ◽  
Vol 16 (01) ◽  
pp. 91-99 ◽  
Author(s):  
ASLI KARAKAS ◽  
HUSEYIN UNVER ◽  
AYHAN ELMALI
Keyword(s):  
Molecular Orbital ◽  
Electronic Transition ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Empirical Method ◽  
Second Order ◽  
Nlo Properties ◽  
Calculation Results ◽  
Moller Plesset ◽  
Semi Empirical

To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (μ), linear static polarizabilities (α) and first static hyperpolarizabilites (β) have been calculated using finite field second-order Møller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper)polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.

The electronic spectra of binuclear molybdenum(II) carboxylates

1969 ◽  
Vol 22 (8) ◽  
pp. 1571 ◽  
Author(s):  
L Dubicki ◽  
RL Martin
Keyword(s):  
Fine Structure ◽  
Molecular Orbital ◽  
Electronic Spectra ◽  
Molecular Orbital Calculation ◽  
Weak Band ◽  
Binuclear Structure ◽  
Intense Absorption ◽  
Semi Empirical

The electronic spectra of binuclear molybdenum(II) acetate, benzoate, p-fluorobenzoate, and pentafluorobutyrate show intense absorption at ≈ 30000cm-1 which may, in part, be due to strong Mo-Mo bonding. The binuclear structure is characterized by a weak band at ≈ 23000 cm-1 which displays extensive vibrational fine structure. A semi-empirical molecular orbital calculation is used as an aid in the interpretation of the spectra.

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