Theoretical description of electronically excited vinylidene up to 10 eV: First high level ab initio study of singlet valence and Rydberg states

2014 ◽  
Vol 141 (17) ◽  
pp. 174317 ◽  
Author(s):  
Séverine Boyé-Péronne ◽  
Dolores Gauyacq ◽  
Jacques Liévin
Keyword(s):  
Ab Initio ◽  
Rydberg States ◽  
Theoretical Description ◽  
Ab Initio Study ◽  
Electronically Excited ◽  
High Level

Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study

1998 ◽  
Vol 102 (26) ◽  
pp. 4949-4951 ◽  
Author(s):  
O. Castaño ◽  
R. Notario ◽  
R. Gomperts ◽  
J.-L. M. Abboud ◽  
R. Palmeiro ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio Study ◽  
High Level

High Level ab Initio Study of Thermal 1,3-Sigmatropic Shift in CH2CHCH2X with X = BH2, NH2, and CH3

2002 ◽  
Vol 106 (23) ◽  
pp. 5709-5715 ◽  
Author(s):  
Jun Yong Choi ◽  
Chang Kon Kim ◽  
Chan Kyung Kim ◽  
Ikchoon Lee
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Sigmatropic Shift ◽  
High Level

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.

New insight on the mechanism of 2-oxabicyclobutane fragmentation. A high-level ab initio study

Tetrahedron ◽  
2001 ◽  
Vol 57 (8) ◽  
pp. 1509-1513 ◽  
Author(s):  
Sergiy Okovytyy ◽  
Leonid Gorb ◽  
Jerzy Leszczynski
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
High Level
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