Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: An efficient and novel approach

2013 ◽  
Vol 138 (9) ◽  
pp. 094108 ◽  
Author(s):  
Debarati Bhattacharya ◽  
Nayana Vaval ◽  
Sourav Pal
Keyword(s):  
Electronic Transition ◽  
Fock Space ◽  
Dipole Moments ◽  
Oscillator Strengths ◽  
Coupled Cluster ◽  
Transition Dipole ◽  
Novel Approach ◽  
Transition Dipole Moments ◽  
Dipole Oscillator

Electronic Transition Dipole Moments in Relativistic Coupled-Cluster Theory: the Finite-Field Method

2018 ◽  
Vol 124 (4) ◽  
pp. 451-456 ◽  
Author(s):  
A. V. Zaitsevskii ◽  
L. V. Skripnikov ◽  
A. V. Kudrin ◽  
A. V. Oleinichenko ◽  
E. Eliav ◽  
...  
Keyword(s):  
Finite Field ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Field Method ◽  
Coupled Cluster ◽  
Transition Dipole ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Transition Dipole Moments ◽  
Finite Field Method

Nonlinear Optics of Linear Conjugated Polymers

1992 ◽  
Vol 247 ◽  
Author(s):  
D. Guo ◽  
S. Mazumdar ◽  
G. I. Stegeman ◽  
M. Cha ◽  
D. Neher ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Dipole Moments ◽  
Harmonic Signal ◽  
Oscillator Strengths ◽  
Experimental Investigations ◽  
Transition Dipole ◽  
Third Harmonic ◽  
The Third ◽  
Transition Dipole Moments ◽  
Spectral Ranges

The third order nonlinear optical properties of conjugated polymers have been considered promising since the 1970s when Sauteret et al reported large non-resonant values in PTS.[1] Although it is well-understood that the physical origin of the nonlinearities is due to the delocalization of the π-electrons, the details, and how best to calculate them have been the focus of a continuing theoretical dialogue. Until recently, experimental investigations of nonlinearities have been limited to only a few wavelengths. Now third harmonic generation (THG), which accesses only the electronic nonlinearities, can be performed over wide spectral ranges, for example from 500 to 2000 nm. The resulting third harmonic wavelength typically spans the electronic molecular transitions associated with the nonlinearities. By measuring the spectral distribution of both the amplitude and phase of the third harmonic signal, the dominant transitions (between the“essential states”) contributing to the nonlinearity can be identified. Such information is most useful for comparing with theories in which the oscillator strengths (transition dipole moments) for the various molecular transitions are calculated.

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

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