CNDO-calculation of second order vibronic coupling in the 1B2u-1A1g transition of benzene

1981 ◽  
Vol 62 (1-2) ◽  
pp. 187-193 ◽  
Author(s):  
Gad Fischer ◽  
J.R. Reimers ◽  
I.G. Ross
Keyword(s):  
Vibronic Coupling ◽  
Second Order ◽  
Cndo Calculation

The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n → π* transition in NO3− including second order vibronic coupling

2019 ◽  
Vol 21 (42) ◽  
pp. 23466-23472 ◽  
Author(s):  
Pernille D. Pedersen ◽  
Maria Harris Rasmussen ◽  
Kurt V. Mikkelsen ◽  
Matthew S. Johnson
Keyword(s):  
Oscillator Strength ◽  
Vibronic Coupling ◽  
Second Order ◽  
Uv Absorption ◽  
Nitrate Anion ◽  
Simple Scheme

The environmentally relevant n → π* transition in the nitrate anion is doubly forbidden by symmetry. A simple scheme for including second order vibronic coupling is presented.

Vibronic coupling in trimers. Statics: the effects of second-order vibronic coupling

1992 ◽  
Vol 166 (1-2) ◽  
pp. 19-34 ◽  
Author(s):  
Mark J. Riley ◽  
Hans U. Güdel ◽  
Andrew H. Norton
Keyword(s):  
Vibronic Coupling ◽  
Second Order

CNDO/S evaluation of second-order vibronic coupling effects in benzene and s-triazine

1984 ◽  
Vol 112 (6) ◽  
pp. 513-518 ◽  
Author(s):  
G. Marconi ◽  
G. Orlandi
Keyword(s):  
Vibronic Coupling ◽  
Second Order ◽  
Coupling Effects

The symmetric dimer: Effects of second-order vibronic coupling

1990 ◽  
Vol 148 (2-3) ◽  
pp. 229-240 ◽  
Author(s):  
Mark J. Riley ◽  
Elmars R. Krausz
Keyword(s):  
Vibronic Coupling ◽  
Second Order

Disappearance Voltage Determinations Using a Convergent Beam

1971 ◽  
Vol 29 ◽  
pp. 184-185
Author(s):  
W. L. Bell
Keyword(s):  
Second Order ◽  
Objective Method ◽  
Uniform Thickness ◽  
Rocking Curve ◽  
Crystal Perfection ◽  
Kikuchi Line ◽  
Central Maximum ◽  
Diffraction Patterns ◽  
Convergent Beam ◽  
Beam Technique

Disappearance voltages for second order reflections can be determined experimentally in a variety of ways. The more subjective methods, such as Kikuchi line disappearance and bend contour imaging, involve comparing a series of diffraction patterns or micrographs taken at intervals throughout the disappearance range and selecting that voltage which gives the strongest disappearance effect. The estimated accuracies of these methods are both to within 10 kV, or about 2-4%, of the true disappearance voltage, which is quite sufficient for using these voltages in further calculations. However, it is the necessity of determining this information by comparisons of exposed plates rather than while operating the microscope that detracts from the immediate usefulness of these methods if there is reason to perform experiments at an unknown disappearance voltage.The convergent beam technique for determining the disappearance voltage has been found to be a highly objective method when it is applicable, i.e. when reasonable crystal perfection exists and an area of uniform thickness can be found. The criterion for determining this voltage is that the central maximum disappear from the rocking curve for the second order spot.

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