Energy correlation diagram

Molecular orbital models are valuable aids in understanding the reactivity, regioselectivity, and stereospecificity phenomena exhibited by cycloaddition reactions and in predicting reactivity and product identities for addend pairs. Symmetry-energy correlation diagrams indicate that the 1,3-dipolar cyclo-... 

Fig. 4 Energy correlation diagram between the gas phase (/G) and solvated (toluene) (/S) lowest excited states in a TFB F8BT model system calculated by TD-DFT (B3LYP/6-31G(d)). The eclipsed vs. staggered structures as shown in Fig. 3 are compared. The lowest-lying excitonic (XT) and charge transfer (CT) states are highlighted in red. Solvation effects tend to stabilize the CT state. Reprinted with permission from Ref. [41]. Copyright 2007, American Institute of Physics.

Figure 1 State energy correlation diagram connecting the four [Rh(NH3)4Cl] + species (square pyramid (Cl axial), trigonal bipyramid (Cl equatorial), square pyramid (Cl equatorial), trigonal bipyramid (Cl axial)). Triplets are shown in full lines and singlets in dotted lines. (Reprinted with permission from Ref. 8. 1978 American Chemical Society)...

Figure 4. Experimental ionization energy correlation diagram of N2.

FIGURE 8.1. Orbital and state energy correlation diagrams of a typical syminelry-forbiddcn thermal reaction, where q refers to an appropriate reaction coordinate (a) orbital energy and (b) state energy. 

In Fig. 8 we present an energy correlation diagram for F + JJ2 HF H The finite element method is too costly to converge for tMs system, however the DVR method is economical. To obtain all of the surface functions and eigenenergies at all p values only required 210 CPU minutes on the Cray-XMP. These results will allow us to obtain converged transition probabilities from threshold to more than 2.5 eV. Scattering calculations are presently underway. 

Figure 5. Energy correlation diagram for the lowest 80 vibrational-rotational energy levels of Li + HF LiF + as a function of the hyperradius p.

At this point our calculation is not quite finished, but we have been able to verify all the previous results. Figure 9 shows the energy correlation diagram for the 20 lowest surface functions. Bound states of wells in the adiabatic curves correspond to metastable scattering states and show up as resonances in the partial cross sections. Using these metastable state energies we have confirmed the lowest few resonances for the H(2)[52], Ps(2), H(3)[53], H(4), and Ps(3)[54] states. 

For this system the interaction is simply a sum of coloumbic terms. In Fig. 11 we present two energy correlation diagrams. The energy levels at large p approach the energies of the isolated muonic atoms and We see that the states interact strongly. We... 

Figure 11. Energy correlation diagram of the lowest 56 energy levels of + -h as a function of the hyperradius />. a) Ground and excited...

Fig. 1 Top Donor-acceptor monomer constmct. Bottom Molecular orbital energy correlation diagram showing the hybridization that generally takes place between the donor and acceptor molecular orbitals...

The important concept is that it is possible to make certain spin and symmetry based selection rules for the prediction of allowed and forbidden chemical reactions. Also important is the so-called non-crossing rule introduced by Neumann and Wigner, and independently by Teller which states that two orbitals of the same symmetry cannot intersect in an orbital energy correlation diagram. Correlation diagrams can provide valuable information about the allowed transition state of a chemical reaction and therefore about possible outcomes of a chemical reaction. 

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