Über eine methode zur bestimmung der intensität komplexer photopeaks

Mundschenk, H.

doi:10.1016/0029-554x(66)90411-3

Cited by 11 publications

(6 citation statements)

References 6 publications

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“…From the computed A , σ, and x 0 values the Gaussian profile (1) has been generated. The Q n ( x ) used here is an extension of the linearization procedure introduced by Zimmermann 77 and Mundschenk 78, 79. For all regressions presented in the sequal, 80 points ( n =40) have been considered to perform the fitting.…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

Temperature effects on the UV–Vis electronic spectrum of trans‐stilbene

Kwasniewski¹,

François²,

Deleuze³

2001

Int J of Quantum Chemistry

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ABSTRACT:The ultraviolet (UV)-Visible absorption spectrum of trans-stilbene (tS) is computed at different temperatures by couplin g molecular dynamic s (MD ) simulations with the classical MM 3 force fiel d to ZINDO/S-CI S calculation s of vertical excitation energies and transition dipol e moments. The selection of a large number of structures along the MDtrajectories enables a consistent treatment of temperature effects in the vacuum , whereas the ZINDO/S-CI S calculation s permit a reliable treatment of electron correlation and relaxation, taking account of multistat e interactions in the fina l state. Thermal motions are found to alter very differentl ythe width and shape of bands. Structural alterations such as the stretching and the torsion of the vinyl single and double bonds very stronglyinfluenc e the appearance of the fi rst valence state, pertaining to the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO ) transition. At temperatures less than 400 K, these are found to yield a merelyGaussian and very pronounce d thermal broadenin g of the related band (A), up to nearly 30 nm, together with a minor blue shift of its maximum λ max . In contrast, a red shift by several nanometers occurs due to thermal motions for the remainin g three valence bands. As can be expected, the broadenin g intensifie s at higher temperatures, and for the A-band , becomes markedly asymmetric when T exceeds 400 K. The combinatio n of MD(MM3 ) and ZINDO/S-CIS computation s enables also consistent calculation s of hot bands, which are forbidden by symmetryat 0 K.

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Section: Theory and Computational Detailsmentioning

confidence: 99%

Temperature effects on the UV–Vis electronic spectrum of trans‐stilbene

Kwasniewski¹,

François²,

Deleuze³

2001

Int J of Quantum Chemistry

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“…MeV, 8 MeV,20 MeV and 16 MeV, respectively. Tritons have also been extensively studied and applied [54,55]. This charged particle analysis is of a unique type since the tritons are produced by thermal neutron irradiation of 6 Li.…”

Section: F Application In Activation Analysismentioning

confidence: 99%

“…Whereas, the cross section for the compound nucleus formation, o-COm, can be represented by expressions derived by Konopinski and Bethe [56] cr com = TrK*f (2/+l)Prfe (55) where X is the de Broglie wavelength, P e the probability that an incident particle will reach the nuclear surface, / its angular momentum, and f the probability that it will enter the nucleus.…”

Section: B Excitation Functionsmentioning

confidence: 99%

“…If the sum of the different partial cross sections is considered as a function of energy their sum yields the total cross section, cr com . Numerical values derived from equation (55) are usually presented in tables or graphs [58J. In practice and more particularly in activation analysis, these curves can only serve to estimate orders of magnitude and obviously only experimental data can be used rigorously.…”

Section: B Excitation Functionsmentioning

confidence: 99%

“…Some very interesting results concerning oxygen, carbon, and sulfur determinations are summarized by Albert et al P. Albert's group has studied the interference of fluorine with oxygen determinations and the interference of beryllium and oxygen with carbon determinations up 752 ACTIVATION ANALYSIS to 30 MeV with 3 He and 55 MeV with 4 He. But the most important result concerns the possibility of sulfur determination by proton activation without interference.…”

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confidence: 99%

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