Structural and dipole (hyper)polarizabilities of the ground and excited singlet states of urea and thiourea: A gas phase CIS(D) theoretical study

2009 ◽  
Vol 9 (4-6) ◽  
pp. 289-300
Author(s):  
Carlos Toro ◽  
Alan Hinchliffe ◽  
Federico Arrieta ◽  
Johan Urdaneta ◽  
Yaneth Bermudez ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

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.

Theoretical study of the ground and excited singlet states of styrene

1985 ◽  
Vol 107 (4) ◽  
pp. 836-844 ◽  
Author(s):  
R. J. Hemley ◽  
U. Dinur ◽  
V. Vaida ◽  
Martin Karplus
Keyword(s):  
Theoretical Study ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

Photolysis of SO2 in the Presence of Foreign Gases. VI. Acetylene and Allene

1974 ◽  
Vol 52 (20) ◽  
pp. 3451-3453 ◽  
Author(s):  
Menachem Luria ◽  
Julian Heicklen
Keyword(s):  
Triplet State ◽  
Gas Phase ◽  
Triplet States ◽  
Relative Importance ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States ◽  
Allene System

The photolysis of SO2 at 3130 Å and 25 °C in the presence of C2H2 leads to CO, and, in the presence of allene to CO and C2H4 as gas phase products. In the C2H2 system, the CO comes from the two non-emitting triplet states of SO2, 57% from SO2** and 43% from SO2≠. In the allene system, the two excited singlet states of SO2, and possibly the emitting triplet state, also participate. The relative importance of the contributions from each state can be estimated to be >35% from 1SO2, <16% from 3SO2, 8% from SO2*, 12% from SO2**, and 29% from SO2≠.

Combined experimental-theoretical study of the lower excited singlet states of paravinyl phenol, an analog of the paracoumaric acid chromophore

2006 ◽  
Vol 125 (20) ◽  
pp. 204303 ◽  
Author(s):  
Mattijs de Groot ◽  
Wybren Jan Buma ◽  
Evgeniy V. Gromov ◽  
Irene Burghardt ◽  
Horst Köppel ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

Theoretical study of the low-lying excited singlet states of furan

2003 ◽  
Vol 119 (2) ◽  
pp. 737-753 ◽  
Author(s):  
E. V. Gromov ◽  
A. B. Trofimov ◽  
N. M. Vitkovskaya ◽  
J. Schirmer ◽  
H. Köppel
Keyword(s):  
Theoretical Study ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States
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