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 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

Ab initio calculation of adiabatic potential surfaces for Ne*(2p53s,1,3P)+H2(1Σ+g)

1987 ◽  
Vol 87 (10) ◽  
pp. 6000-6003 ◽  
Author(s):  
B. Stern ◽  
J. Robert ◽  
J. Reinhardt ◽  
V. Bocvarski ◽  
J. Baudon
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Adiabatic Potential ◽  
Potential Surfaces

scholarly journals Electronic states in oxidized Na CoO2 as revealed by X-ray absorption spectroscopy coupled with ab initio calculation

2018 ◽  
Vol 384 ◽  
pp. 156-159 ◽  
Author(s):  
Hideharu Niwa ◽  
Kazuyuki Higashiyama ◽  
Kaoru Amaha ◽  
Wataru Kobayashi ◽  
Yutaka Moritomo
Keyword(s):  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
X Ray ◽  
X Ray Absorption
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