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91.
J. C. Lpez V. A. L. Rivera Yu. F. Smirnov A. Frank 《International journal of quantum chemistry》2002,88(2):280-295
The calculation of Franck–Condon factors between different 1‐D Morse potential eigenstates using a formula derived from the Wigner function is discussed. Our numerical calculations using a simple program written in Mathematica are compared with other calculations. We show that our results have a similar accuracy as those calculations performed with more sophisticated methods. We discuss the extension of our method to include non‐Condon effects in the calculation. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 280–295, 2002 相似文献
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95.
The stoichiometric pK
1
*
and pK
2
*
for the ionization of sulfurous acid has been determined from emf measurements in NaCl solutions with varying concentrations of added MgCl2 (m=0.1, 0.2 and 0.3) from I=0.5 to 6.0 molal at 25°C. These experimental results have been treated using both the ion pairing and Pitzer's specific ion-interaction models. The Pitzer parameters for the interaction of Mg2+ with SO2 and HSO
3
–
yielded =0.085±0.004, (0) = 0.35±0.02, (1) = 1.2±0.04, and C = –0.072±0.007. The Pitzer parameters (0) = –2.8±0.4, (1) = 12.9±2.9 and (2) = –2071±57 have been determined for the interactions of Mg2+ with SO
3
2–
. The calculated values of pK
1
*
and pK
2
*
using Pitzer's equations reproduce the measured values to within ±0.04 pK units. The ion pairing model with log KMgSO3=2.36±0.02 and logMgSO3 = 0.1021, reproduces the experimental values of pK
2
*
to ±0.01. These results demonstrate that treating the data by considering the formation of MgSO3 yields a better fit of the experimental measurements with fewer adjustable parameters. With these derived coefficients obtained from the Pitzer equations and the ion pairing model, it is possible to make reliable estimates of the activity coefficients of HSO
3
–
and SO
3
2–
in seawater, brines and marine aerosols containing Mg2+ ions. 相似文献
96.
97.
98.
The reconstruction numberrn(G) of a graphG was introduced by Harary and Plantholt as the smallest number of vertex-deleted subgraphsG
i
=G – v
i
in the deck ofG which do not all appear in the deck of any other graph. For any graph theoretic propertyP, Harary defined theP-reconstruction number of a graph G P as the smallest number of theG
i
in the deck ofG, which do not all appear in the deck of any other graph inP We now study the maximal planar graph reconstruction numberrn(G), proving that its value is either 1 or 2 and characterizing those with value 1. 相似文献
99.
Grosnick D Wright SC Bolton RD Cooper MD Frank JS Hallin AL Heusi PA Hoffman CM Hogan GE Mariam FG Matis HS Mischke RE Piilonen LE Sandberg VD Sanders GH Sennhauser U Werbeck R Williams RA Wilson SL Hofstadter R Hughes EB Ritter MW Highland VL McDonough J 《Physical review letters》1986,57(26):3241-3244
100.