Theoretical study of the low-lying triplet and singlet states of tetramethyleneethane: prediction of a triplet below singlet state at the triplet equilibrium geometry

1993 ◽  
Vol 115 (1) ◽  
pp. 270-271 ◽  
Author(s):  
P. Nachtigall ◽  
K. D. Jordan
Keyword(s):  
Theoretical Study ◽  
Singlet State ◽  
Equilibrium Geometry ◽  
Singlet States

Combined Experimental and Theoretical Study of the Transient IR Spectroscopy of 7-Hydroxyquinoline in the First Electronically Excited Singlet State

2016 ◽  
Vol 120 (47) ◽  
pp. 9378-9389 ◽  
Author(s):  
Felix Hoffmann ◽  
Maria Ekimova ◽  
Gül Bekçioğlu-Neff ◽  
Erik T. J. Nibbering ◽  
Daniel Sebastiani
Keyword(s):  
Ir Spectroscopy ◽  
Theoretical Study ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Electronically Excited

A theoretical study on unusual intermolecular T-shaped X–H...π interactions between the singlet state HB=BH and HF, HCl, HCN or H2C2

2008 ◽  
Vol 15 (5) ◽  
pp. 515-523 ◽  
Author(s):  
Fu-de Ren ◽  
Duan-lin Cao ◽  
Wen-liang Wang ◽  
Jun Ren ◽  
Su-qing Hou ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Singlet State ◽  
Π Interactions

Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH3O with NO

1996 ◽  
Vol 12 (05) ◽  
pp. 391-395
Author(s):  
Pang Xian-Yong ◽  
◽  
Feng Wen-Lin ◽  
Wang Yan ◽  
Zhang Shao-Wen
Keyword(s):  
Triplet State ◽  
Theoretical Study ◽  
Singlet State

Theoretical study of generalized oscillator strengths for the low-lying electronic excitations of CH3Cl and CF3Cl

2022 ◽  
Author(s):  
Noboru Watanabe ◽  
Masahiko Takahashi
Keyword(s):  
Theoretical Study ◽  
Oscillator Strengths ◽  
Molecular Vibration ◽  
Electronic Excitations ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States ◽  
Generalized Oscillator ◽  
Theoretical Results ◽  
Mixed Nature

Abstract We report a theoretical study of electronic excitation in CH3Cl and CF3Cl by electron impact. Momentum-transfer-dependent generalized oscillator strengths (GOSs) are calculated for transitions to low-lying excited singlet-states at the equation-of-motion coupled-cluster singles and doubles level. The influence of molecular vibration is taken into account in the calculation. The theoretical results show reasonable overall agreement with experimental data reported in the literature. The shapes of the GOS profiles reveal that the 1 1E state of CH3Cl has a valence-Rydberg mixed nature, while that of CF3Cl is of a predominant C-Cl antibonding character. A comparison with the experimental GOSs of CH3Cl provides unambiguous evidence that the 3pe state is lower in energy than the 3pa1 state. Optical oscillator strengths are also calculated and comparison is made with available experimental and other theoretical results.

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