Ab initio study of small He cluster ions He n + ,n=2, 3, 4, 5, and low-lying Rydberg states of He4

1990 ◽  
Vol 16 (3) ◽  
pp. 219-227 ◽  
Author(s):  
V. Staemmler
Keyword(s):  
Ab Initio ◽  
Rydberg States ◽  
Cluster Ions ◽  
Ab Initio Study

Spectroscopy of the C2 molecule: Valence and Rydberg states in the 7–10 eV region. An ab initio study

2001 ◽  
Vol 79 (2-3) ◽  
pp. 653-671 ◽  
Author(s):  
P J Bruna ◽  
F Grein
Keyword(s):  
Absorption Band ◽  
Ab Initio ◽  
Hubble Space Telescope ◽  
Mixed Valence ◽  
Rydberg States ◽  
Ab Initio Study ◽  
Space Telescope ◽  
First Time ◽  
Potential Curves ◽  
Singlet Transition

The potential curves of selected valence and Rydberg states of C2 lying in the 7–10 eV region are reported for the first time. The states studied, using MRCI wave funtions, include (2–5)3,1Πu, (1–3)3Σ+g, (2–5)3Σ–g, (1–3)3Δg, and relevant quintet states. The f 3Σ–g, g3Δg, and F1Πu states observed in absorption from 8.88 to 9.25 eV by Herzberg et al. have originally been assumed to be πu ® 3s Rydberg states, with respect to a 3Πu(13Πu) for the triplets and to X1Σg+ for the singlet. Our calculations partially support such assignments: f 3 Σg– corresponding to 33Σg– has mixed valence σuσgπu 3πg and Rydberg σu 2σgπu 23s character, g 3Δg corresponding to 23 Δg has a valence σuσgπu 3πg structure, while F 1 Πu(21Πu) is confirmed to be a σu 2πu 33s state. The calculated f00-values for these bands are 0.027 for f¬ a, 0.051 for g ¬ a, and 0.098 for F ¬ X. The singlet–singlet transition F ¬ X constitutes the strongest absorption band reported so far for C2. Our theoretical value agrees with f00(F¬X) = 0.10 ± 0.01 derived indirectly from interstellar data collected by the Hubble Space Telescope. The 13Σg+ (σuσgπu 3πg) state at Te = 7.57 eV lies much higher than expected by experimentalists. PACS Nos.: 31.20T, 31.50, 33.20N, 33.70. PACS Nos.: 31.20T, 31.50, 33.20N, 33.70.

The lowest-lying Rydberg states of Si2: an ab initio study

1995 ◽  
Vol 191 (1-3) ◽  
pp. 155-163 ◽  
Author(s):  
Fouad L. Sefyani ◽  
Joël Schamps
Keyword(s):  
Ab Initio ◽  
Rydberg States ◽  
Ab Initio Study

Ab initio study of the potential energy surfaces of doublet valence and Rydberg states of FCO

1994 ◽  
Vol 101 (5) ◽  
pp. 3973-3980 ◽  
Author(s):  
Th. Krossner ◽  
L. Zülicke ◽  
R. Vetter ◽  
M. Perić ◽  
S. D. Peyerimhoff
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Rydberg States ◽  
Ab Initio Study ◽  
Energy Surfaces
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