Character of the electronic ground state and of charge-transfer excited states in ionic solids: An ab initio cluster model approach

1994 ◽  
Vol 52 (2) ◽  
pp. 281-293 ◽  
Author(s):  
Jordi Casanovas ◽  
Amparo Lorda ◽  
Carmen Sousa ◽  
Francesc Illas
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Cluster Model ◽  
Electronic Ground State ◽  
Ionic Solids ◽  
Electronic Ground ◽  
Model Approach

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

2006 ◽  
Vol 239 (1) ◽  
pp. 71-87 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Walter Thiel ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground

Theoretical Study of the Dissociation and Isomerization of NCS

2003 ◽  
Vol 217 (3) ◽  
pp. 255-264 ◽  
Author(s):  
M. Diehr ◽  
G. Chambaud ◽  
H.-J. Werner
Keyword(s):  
Excited States ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Data ◽  
Large Scale ◽  
Theoretical Study ◽  
Ground States ◽  
Electronic Ground State ◽  
Barrier Heights ◽  
Electronic Ground

AbstractLarge scale MRCI calculations have been performed to study the electronic ground state and low-lying excited states of the NCS molecule and its isomers. The isomer CNS is found to be stable and linear. It lies 1.29 eV higher in energy than NCS, while CSN has a much higher energy and is unstable. The dissociation energy of the NCS isomer has been calculated to be 4.25 eV. The isomerization paths between the 2Π ground states of both isomers have been mapped by CASSCF and MRCI calculations. The barriers for the NCS → CNS isomerization in 2A′ and 2A″ symmetry have cyclic forms and the barrier heights have been calculated to be 2.71 eV and 2.44 eV, respectively (MRCI). For both isomers, the collinear dissociation paths to the (diatomic + atom) fragments have been investigated by CASSCF calculations. Spectroscopic data are given for the X2Π ground state and for the A2Σ+ state of CNS. The results are compared with the valence isoelectronic system NCO.

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

Noble gas hydrides in the triplet state: HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe)

2018 ◽  
Vol 20 (30) ◽  
pp. 20270-20279 ◽  
Author(s):  
Ayan Ghosh ◽  
Arijit Gupta ◽  
Rishabh Gupta ◽  
Tapan K. Ghanty
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Ground State ◽  
Noble Gas ◽  
Electronic Ground State ◽  
Electronic Ground

Existence of noble gas-inserted ketenyl cations, HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe) species, with a triplet electronic ground state is predicted through ab initio calculations.

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