Rydberg analysis

The analysis of the variational wavefunctions clearly shows admixtures of valence and Rydberg characters in many states, either at the orbital level or at the Cl level. We will not discuss this point here, but will focuse on transition energies. 

The quality of the ) states has been tested through their energy and also their transition moment. Moreover from the natural orbitals and Mulliken populations analysis, we have determined the predominant electronic configuration of each ) state and its Rydberg character. Such an analysis is particularly interesting since it explains the contribution of each ) to the calculation of the static or dynamic polarizability it allows a better understanding in the case of the CO molecule the difficulty of the calculation and the wide range of published values for the parallel component while the computation of the perpendicular component is easier. In effect in the case of CO ... 

Rebitzer G, Ekvall T, Frischknecht R, Hunkeler D, Norris G, Rydberg T, Schmidt WP, Suh S, Weidema BP, Pennington DW. Life Cycle Assessment Part 1 Framework, Goal and Scope Definition, Inventory Analysis, and Applications. Environment International. 2004 30(5) 701-720. DOI 10.1016/j.envint.2003.11.005... 

Thus, these orbitals can be used to represent exactly any property of the system in localized terms. The NAOs divide naturally into a leading high-occupancy set (the natural minimal basis ) and a residual low-occupancy set (the natural Rydberg basis ), where the occupancies of the latter orbitals are usually quite negligible for chemical purposes. Thus, even if the underlying variational basis set is of high dimensionality (6-311++G for the applications of this book), a perturbative analysis couched in NAO terms has the simplicity of an elementary minimal-basis treatment without appreciable loss of chemical accuracy. 

Tareke, E., Rydberg, P, Karlsson, P, Eriksson, S., Tornqvist, M. (2002). Analysis of acrylamide, a carcinogen formed in heated foodstuffs. Journal of Agricultural and Food Chemistry, 50,4998-5006. 

Bicyclo[1.1.0]butane has been studied in some detail. " Again, all of the states appear to involve Rydberg transitions. The transition energies are at lower energies than those for cyclopropane, which may be a result of the strain in the bicyclobutane ring that further increases the ground-state energy. The spectrum of [l.l.ljpropellane has not as yet been subjected to a detailed analysis. 

Determination of the most precise value of the Rydberg constant requires a comprehensive analysis of results of the same experiments used for determination of the 15 Lamb shift [26, 31, 32, 33, 34, 35, 36]. This analysis was performed in [1], and resulted in the value in (12.1) which has relative uncertainty 6 = 6.6 X 10. This uncertainty is limited by the experimental... 

The analysis of spectroscopic data for bound states of diatomic molecules gives accurate potential curves if one follows the semi-classical Rydberg-Klein-Rees method. For a review of this see Ref. 126). It is sufficient to note that this gives the two values of r as a function of potential energy by considering the dependence of the total spectroscopic energy on the vibrational and rotational quantum numbers n and J. A somewhat simpler procedure, and the only one plicable to polyatomic molecule, is to use the Dunham expansion of the potential 127). 

E. Tareke, P. Rydberg, P. Karlsson, S. Eriksson, and M. Tomqvist, Analysis of Acrylamide, a Carcinogen Formed in Heated Foodstuffs, J. Agric. Food Chem. 2002,50.4998 B. E. Erickson, Finding Acrylamide, Anal. Chem. 2004,76. 247A. See collection of papers in J. AOAC Int., January/February 2005,88, 227-330. 

The calculations described here are all for excited valence states, and only in the case of N2 are Rydberg states included in our compilation of potential-energy curves. This is because a great deal of experimental evidence for N2 exists that permits the accurate location of these states relative to the valence states of N2. A similar analysis could probably have been done for NO, based on the extensive work of Miescher25 on Rydberg states. The situation is less clear in the case of 02. 

The experiments to measure final state distributions are done using the apparatus of Fig. 13.8. The stripper and 127° analyzer allow the analysis of the final Rydberg states. When an Ar+ ion beam is used the parent Ar+ beam is deflected from the neutral Ar n( charge exchange products by a pair of deflecting plates, and only the neutrals enter the concentric cylindrical stripper shown in Fig. 13.8. The outer cylinder is grounded, and the inner concentric cylinder is held at... 

Fortunately, using the two methods of analysis described above it is possible to obtain similar n distributions, as shown in Fig. 13.10. A very interesting aspect of the fit using Eqs (13.9) and (13.10) is that/(n) = n produces a better fit than does f(n) = n2. This choice is consistent with the electron in an initial low Rydberg state s being captured into a state of any i but low m. 

One of the potential drawbacks of reaction (8.14) is that the antihydrogen will initially be produced in a Rydberg state with a high value of Tin, since the energy removed by the extra positron is of the order of kBT. This has been confirmed by the analysis of Pajek and Schuch... 

---