scholarly journals A hybrid configuration interaction treatment based on seniority number and excitation schemes

2014 ◽  
Vol 141 (24) ◽  
pp. 244118 ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Ofelia B. Oña ◽  
Pablo Capuzzi ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Interaction Treatment ◽  
Hybrid Configuration ◽  
Seniority Number

Structure, energy characteristics, and electronic spectra of two isoelectronic radicals, HCN2 and H2C2N: A theoretical study

1979 ◽  
Vol 44 (12) ◽  
pp. 3441-3451 ◽  
Author(s):  
Zdeněk Slanina ◽  
Zbigniew R. Grabowski
Keyword(s):  
Molecular Structure ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Theoretical Study ◽  
Thermodynamic Characteristics ◽  
Energy Characteristics ◽  
Method Calculation ◽  
Interaction Treatment

The molecular structure of the title radicals was investigated by means of the CNDO/2 and MINDO/2 methods. Calculations suggest that both radicals might exist in two isomeric forms (cyclic and open). Thermodynamic characteristics of the H2C2N isomerization were calculated. Electronic spectra of both radicals were obtained using limited configuration interaction treatment based on the Del Bene and Jaffe SCF method. Calculation and observation agree satisfactorily for the HCN2 radical. A comment is made on the role of isomerism when electronic spectra are studied theoretically.

scholarly journals Indandiazocines: Unidirectional molecular switches

2015 ◽  
Author(s):  
Bernd Hartke ◽  
Tim Raeker
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Molecular Switches ◽  
Surface Hopping ◽  
Theoretical Investigations ◽  
Interaction Treatment ◽  
New Feature ◽  
Chiral Systems ◽  
Theoretical Results

We report theoretical investigations on azobenzene-based indandiazocines, novel chiral systems that perform unidirectional cis↔trans isomerizations upon photo-excitation. For three different systems of this kind, we have simulated excited-state surface-hopping trajectories for both isomerization directions, using a configuration-interaction treatment based on system-specifically reparametrized semiempirical AM1 theory. Our results are also compared to experimental and theoretical results for the parent system diazocine. We show that, as intended by design, the trans→cis bending of the azo unit in these indandiazocines can only happen in one of the two possible directions due to sterical constraints, which is a new feature for photoswitches and a necessary prerequisite for directional action at the nanoscale.

Hyperfine-structure interactions: preliminary results

1988 ◽  
Vol 66 (7) ◽  
pp. 583-585
Author(s):  
Emilio San-Fabian ◽  
Serafin Fraga
Keyword(s):  
Experimental Data ◽  
Fine Structure ◽  
Hyperfine Structure ◽  
Electrostatic Interaction ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Hamiltonian Operator ◽  
Specific Mass ◽  
Mass Correction ◽  
Interaction Treatment

Hyperfine-structure splittings have been evaluated for the SL ground states of some chosen atoms (11B, 11C, 13C, 14N, 17O, 19F, and 27Al) using a program developed at this laboratory. The program predicts the energy levels of many-electron atoms within the framework of a configuration-interaction treatment, using a Hamiltonian operator that includes the electrostatic interaction, the specific-mass correction, the SL nonsplitting terms, the fine-structure couplings, and the hyperfine-structure interactions. The agreement with experimental data is satisfactory.

Spin-dependent and Coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine structure levels of OH/OD

2000 ◽  
Vol 98 (21) ◽  
pp. 1713-1727 ◽  
Author(s):  
Maria Pilar De Lara Castells ◽  
Alexander O. Mitrushenkov ◽  
Paolo Palmieri ◽  
Frèdèric Le Quèrè ◽  
Cèline Leonard ◽  
...  
Keyword(s):  
Fine Structure ◽  
Configuration Interaction ◽  
Interaction Treatment
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