Electronic spectra of the nitrile ylides: an ab initio multiconfigurational second-order quasidegenerate perturbation theory study

2000 ◽  
Vol 318 (1-3) ◽  
pp. 142-148 ◽  
Author(s):  
Josefredo R. Pliego
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Electronic Spectra ◽  
Second Order

scholarly journals Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

2018 ◽  
Vol 20 (48) ◽  
pp. 30239-30246 ◽  
Author(s):  
R. R. Valiev ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Perturbation Theory ◽  
Magnetic Dipole ◽  
Electronic Spectra ◽  
Second Order ◽  
Induced Current ◽  
Current Densities ◽  
Magnetic Dipole Transitions ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms.

scholarly journals Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization

2019 ◽  
Vol 1 (4) ◽  
pp. 1553-1559
Author(s):  
Christopher Ehlert ◽  
Ian P. Hamilton
Keyword(s):  
Magnetic Properties ◽  
Perturbation Theory ◽  
Ab Initio ◽  
Gold Cluster ◽  
Gold Clusters ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Iron Doped

Magnetic properties of small- and nano-sized iron doped gold clusters are calculated at the level of second order multireference perturbation theory.

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