Simulation of fullerene addends and dopiballs structure and isomerism using the molecular mechanics and semi-empirical quantum chemical calculations

1995 ◽  
Author(s):  
N. N. Breslavskaya ◽  
P. N. D’yachkov
Keyword(s):  
Molecular Mechanics ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Semi Empirical

scholarly journals Crystal Structure and Semi-Empirical Quantum Chemical Calculations Related to the Stability of N,N' - (2'- furfurylidene)bis(morpholine)

1998 ◽  
Vol 9 (1) ◽  
pp. 47-50
Author(s):  
Norberto Pelentir ◽  
Obdulio G. Miguel ◽  
Ines M.C. Brighente ◽  
Santiago F. Yunes ◽  
Ivo Vencato ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
The Stability ◽  
Semi Empirical

scholarly journals Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1

1999 ◽  
Vol 19 (1-4) ◽  
pp. 105-108 ◽  
Author(s):  
Fabrizia Negri ◽  
Marek Z. Zgierski
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Electronic States ◽  
Perturbative Expansion ◽  
Molecular Structures ◽  
Theoretical Simulation ◽  
Vibronic States ◽  
Semi Empirical

We present the simulations and analysis of the two-color ZEKE spectra of naphthalene, performed with the help of quantum chemical calculations of molecular parameters followed by the modelling of vibronic intensities. Ab initio and semi-empirical calculations were carried out to obtain molecular structures of neutral and ionic naphthalene, and vibronic perturbations that couple the electronic states. It is shown that the intensities, simulated with a model based on the perturbative expansion of vibronic states, nicely reproduce the observed spectra and contribute to reassign some of the ground state frequencies of naphthalene cation.

Molecular Screening in Helium Molecular Ion

1971 ◽  
Vol 49 (20) ◽  
pp. 3406-3408 ◽  
Author(s):  
C. M. Wang ◽  
B. Musulin
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Empirical Method ◽  
Molecular Screening ◽  
Energy Calculations ◽  
Molecular Ion ◽  
Semi Empirical ◽  
Orbital Exponents

Variational energy calculations for He2+ were performed and the results were used to evaluate a semi-empirical method for choosing orbital exponents in quantum chemical calculations.

Sign in / Sign up

Export Citation Format

Share Document