Jahn-Teller and related effects in the silver trimer. I. The ab initio calculation of spectroscopically observable parameters for the X̃E′2 and ÃE″2 electronic states

2007 ◽  
Vol 126 (12) ◽  
pp. 124308 ◽  
Author(s):  
Ilias Sioutis ◽  
Vadim L. Stakhursky ◽  
Russell M. Pitzer ◽  
Terry A. Miller
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
Jahn Teller

Ab initio calculation of the potential surfaces for low-lying valence electronic states of the C2H radical

1989 ◽  
Vol 13 (4) ◽  
pp. 307-316 ◽  
Author(s):  
H. Thümmel ◽  
M. Perić ◽  
S. D. Peyerimhoff ◽  
R. J. Buenker
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
Potential Surfaces ◽  
C2h Radical

Ab initio calculation of the low-lying electronic states of the ZrN molecule

2012 ◽  
Vol 90 (7) ◽  
pp. 631-639 ◽  
Author(s):  
A. Farhat ◽  
M. Korek ◽  
M.A.L. Marques ◽  
S.N. Abdul-Al
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
Electronic Energy ◽  
Zirconium Nitride ◽  
Harmonic Frequency ◽  
Complete Active Space ◽  
Self Consistent Field ◽  
First Time ◽  
Good Agreement

An ab initio calculation of the low-lying electronic states of zirconium nitride (ZrN) were performed by using a complete active space self-consistent field with multireference single and double excitation configuration interaction (MRSDCI). The potential energy curves of 21 low-lying electronic states of the ZrN molecule with different spin and spatial symmetries, in the representation 2s+1Λ(+/−) and below 30 000 cm–1, were identified. The harmonic frequency (ωe), the equilibrium internuclear distance (Re), the rotational constants (Be), the electronic energy with respect to the ground state (Te), and the permanent dipole moment (µ) were calculated for the considered electronic states. The comparison of these values with those available in the literature shows a very good agreement with either theoretical or experimental data. Fifteen new electronic states were studied here for the first time.

scholarly journals Pseudo Jahn−Teller Origin of the Proton Tunneling in Zundel Cation Containing Water Clusters

2021 ◽  
Vol 57 (11) ◽  
pp. 1149
Author(s):  
I. Geru ◽  
N. Gorinchoy ◽  
I. Balan
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Water Clusters ◽  
Electronic States ◽  
Adiabatic Potential ◽  
Water Molecules ◽  
High Symmetry ◽  
Proton Tunneling ◽  
Jahn Teller ◽  
Low Symmetry

The pseudo Jahn–Teller (PJT) origin of the proton transfer barrier in the Zundel cation at different O–O distances and in an H5O2+(H2O)4 cluster is revealed by means of  ab initio calculations of their electronic structures and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting the ab initio calculated adiabatic potential to its analytical expression. It is shown also that the high-symmetry nuclear configurations ofproton-centered water clusters of the type H+(H2O)n (n = 6, 4, 3) are unstable with respect to the low-symmetry nuclear distortions leading to forming the dihydronium cation H5O2+ and the appropriate number of water molecules: H2n + 1On+ →  (n – 2)H2O + H5O2+. The reason for this instability and the subsequent decay is the PJT coupling between the ground and excited electronic states.

scholarly journals Spectroscopic properties of low-lying excited electronic states for CF- anion based on ab initio calculation

2017 ◽  
Vol 66 (2) ◽  
pp. 023101
Author(s):  
Zhou Rui ◽  
Li Chuan-Liang ◽  
He Xiao-Hu ◽  
Qiu Xuan-Bing ◽  
Meng Hui-Yan ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
Spectroscopic Properties ◽  
Excited Electronic States
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