The transition dipole moment function of the chlorine E0g+(3P2)−B3Π0u+ system

1998 ◽  
Vol 109 (24) ◽  
pp. 10864-10872 ◽  
Author(s):  
N. K. Bibinov ◽  
V. K. Davydov ◽  
A. A. Fateev ◽  
D. B. Kokh ◽  
E. V. Lugovoj ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Transition Dipole Moment ◽  
Moment Function ◽  
Transition Dipole

Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines

2004 ◽  
Vol 82 (1) ◽  
pp. 19-26 ◽  
Author(s):  
Xin Zhou ◽  
Ai-Min Ren ◽  
Ji-Kang Feng ◽  
Xiao-Juan Liu
Keyword(s):  
Dipole Moment ◽  
Cross Sections ◽  
Density Functional ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Order Of Magnitude ◽  
The One

The one-photon absorption (OPA) properties of tetrabenzoporphyrins (TBPs) and phthalocyanines (Pcs) were studied using the semiempirical ZINDO method and time-dependent density functional theory (TDDFT), respectively. The compared results confirmed that the semiempirical ZINDO method was reasonably reliable when calculating the OPA of tetrabenzoporphyrins and phthalocyanines. On the basis of the OPA properties obtained from the ZINDO method, two-photon absorption (TPA) properties of two series of molecules were investigated, using ZINDO and sum-over-states (SOS) methods. The results showed that the TPA cross-sections of all molecules were in the range of 220.6 × 10–50 – 345.9 × 10–50 cm4·s·photon–1, which were in the same order of magnitude as the values reported in the literature. The relatively larger δ(ω) value for Pcs with respect to that for corresponding TBPs originates from larger intramolecular charge transfer, which can be characterized by the difference of dipole moment between S0 and S1 and the transition dipole moment between S1 and S5.Key words: two-photon absorption, ZINDO, sum-over-states, tetrabenzoporphyrin, phthalocyanines.

Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach

1998 ◽  
Vol 109 (16) ◽  
pp. 6725-6735 ◽  
Author(s):  
M. Tamanis ◽  
M. Auzinsh ◽  
I. Klincare ◽  
O. Nikolayeva ◽  
R. Ferber ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Singlet States ◽  
Moment Functions ◽  
Ab Initio Approach

Fundamental Absorption Band of HD

1974 ◽  
Vol 52 (17) ◽  
pp. 1669-1671 ◽  
Author(s):  
J. Bejar ◽  
H. P. Gush
Keyword(s):  
Dipole Moment ◽  
Absorption Band ◽  
Line Width ◽  
Doppler Effect ◽  
Transition Dipole Moment ◽  
Vibration Band ◽  
Transition Dipole ◽  
Fundamental Absorption Band ◽  
The Doppler Effect

The fundamental rotation–vibration band of HD has been resolved in the gas at 1 atm pressure. The line width appears to be totally due to the Doppler effect and equals 0.026 cm−1. The transition dipole moment has been calculated from the intensities of lines in the R branch: it is found to vary from 4 × 10−5 D for J = 0 to 7 × 10−5 for J = 4.

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