2A states

On this basis the observed temperature dependence of the moment could be reproduced, on the assumption that the low-spin 2A (a2 53) state lay lower with the higher 6 + level being thermally populated as the temperature was increased. Since the esr studies also showed a 2A ground state for Mn(MeCp)2, and a similar ground level may also be obtained for the unsubstituted Mn(Cp)2 (68), it is reasonable to conclude that in both cases the 2A state lies lower. For Mn(Cp)2 the results of Ammeter et al. (68) show that the observed temperature dependence of the moment may be replicated asuming (62+) - E(2A) ... 

Hoffmann s simplified model explains the most important features but has to be considered, because of its simphcity, as an approximahon. In fact, high-resoluhon X-ray enhssion spectroscopy results performed on the N2/Ni(100) system, where the N2 molecules exhibit an upright adsorphon geometry, have shown that the fron-her orbitals approximation is insufficient because the chemisorptive bonds affect all valence states, down to the inner 2a states (see Fig. 1.1), which are located about 25 eV below Ep (Nilsson et al, 1997). 

Near-Infrared Chemiluminescence. The technique of chemiluminescence has been most successfully applied in the atmosphere to the measurement of NO and other oxides of nitrogen through various conversion procedures. Glaschick-Schimpf et al. (115) and Holstein et al. (116) reported results of laboratory kinetic studies in which the H02 concentration was determined through the chemiluminescence reaction system shown in equations 28 and 29. It involves the same molecular transitions in the near-infrared as discussed previously (for H02 emission from the 2A state). 

Krogh-Jespersen and Roth231 identified the 2B2 state as a transition state with one imaginary frequency and the 2A, state as the ground state of the cyclopropyl radical cation. At... 

By multiplying the ml s of NO by 1.34, the values in mg s are obtained. Wiggam Goodyear (Ref 2a) stated that values in excess of 6.5mg of NO per lg of a propellant indicate instability Note Instead of using the Schultze-Tiemann method, a simple titration of the above soln(see h) with alkali might suffice. This titration gives the amts of nitric and nitrous acids which form as the result of the reaction ... 

Hirsch, G., Buenker, R.J., and Petrongolo, C. (1990). Ab initio study of NO2. Part II Non-adiabatic coupling between the two lowest 2A states and the construction of a diabatic representation, Mol. Phys. 70, 835-848. 

The 2Bj state was found to be the ground state and its predicted hfcs are fully compatible with the observed CIDNP results, whereas the hfcs calculated for the 2A, state show irreconcilable differences with the experimental findings for every type of proton. 

AEq = 0.37 for the LS (1A1) state (relative to natural ion at 298 K). Debye-Waller factors were determined for the two states. The values -lnf(sT2) and -lnfi A,) follow the Debye model between 175 and 250 K with 0D (ST2) = 126 K and between 105 and 225 K with 0D (J Aj) = 150 K, respectively. Deviations encountered outside these regions were considered as evidence for the formation of cooperative domains as suggested by Sorai and Seki34,87T The difference between the Debye temperatures 0d(5T2) and 0d( Ai) may well be understood in terms of more rigidity in the lattice of the 2A state as compared to that of the ST2 state. A study of the magnetic hyper-fine interaction at 4.2K yielded VZZ( A1) < O. VZZ(5T2) > O, however, was concluded from the spin reversal of the texture-induced asymmetry of the Mossbauer line intensities. 

The production of MO in ground and electronically excited states by the reactions of M + 02, NO, N20, N02, 03 and S02 has been studied by laser-induced fluorescence and visible chemiluminescence methods. The reactions M + 02 have been particularly well studied. For Y + 02 and Sc + 02, emission is observed [389] from the A2Tl and A 2A states of MO and the branching ratios for population of these states are statistical. The MO vibrational population distribution in the A2Yli/2 state is statistical, whilst the distributions for the other states show inversion. The MO (A) rotational distributions can be fitted by Boltzmann forms with temperatures which differ from the vibrational temperatures [392]. For... 

We may now ignore the sums over excited states n in (10.135) and (10.136) and consider only the effects of the 5 andC2X states, andthe A 2A state. Ifwetake 5 = 50 = 14.19 cm-1 for the X 2U state, use the value =27.5 cnr1 for a carbon 2p orbital, and substitute the appropriate electronic excitation energies, we obtain the following results for p and q ... 

Although this system has only 4 valence electrons, it provides a useful test case. The ground electronic state is S 1-, arising from the configuration la2 2a2 3 a2. The Id MO is essentially the C Is orbital, while to a first approximation, the 2a MO is primarily the C 2s orbital and 3a is the bonding MO formed from the C 2pz and the H Is orbitals. There are three valence excited states. The lowest, a 111 state arises from the 3a Itt single excitation. The other valence excited states, a 1 and a 2A state, arise from the 3a2 Itt2 double excitation. 

FCI energies of the ground state and several excited states (3 12+, 2 ll, and 2 2A states) were obtained by Olsen et al. [66] in 1989 using a DZP basis set augmented with diffuse functions. These data have been used as tests for a wide variety of EOM/FR-CC methods, including CCSD [20, 24], CCSDT-la [44], CC3 [45], CCSDT-3 [46], and CCSDt [52], Later Hirata et al. [49] obtained FCI results with the 6-31G basis set. Shiozaki et al. [57] have obtained FCI results with the augmented correlation-consistent polarized valence double-zeta (cc-pVDZ) and valence triple-zeta (aug-cc-pVTZ) sets. 

W 65,000 1, m= = = 53.95kg/s Wnet 1204.68 Table 4.2a shows the state properties of the actual reheat Rankine cycle. Table 4.2a State properties of the actual reheat Rankine cycle in Example 4.14 ... 

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