Kolos

Cwiok T, Jeziorski B, Kolos W, Moszynski R, Rychlewski J and Szalewicz K 1992 Convergence... 

Kolos W and Wolniewicz L 1968 Improved theoretical ground-state energy of the hydrogen molecule J. Chem. Phys. 49 404-10... 

Kolos W and Wolniewicz L 1963 Nonadiabatic theory for diatomic molecules and its application to the hydrogen molecule Rev. Mod. Phys. 35 473-83... 

Kolos, W., J. Chem. Phys. 27, 591, Excitation energies of C2H4. The correlation between electrons with opposite spins is estimated by multiplying the usual orbital wave functions by the inter-electronic distance. 

Ethylene Parr and Crawford (1948) Kolos (1957) Parr and Crawford (1948)... 

Lunev M.I. Pestitsidy i okhrana agrofitotsenozov (Pesticides and Protecting Agrophytocenoses). Moscow Kolos, 1992. 270 pp. 

Removal of an iV-amino substituent was also reported in one case <1999KGS796>. Kolos et al. found that heating of the diamino compound 190 in methanol for 20 min results in removal of the iV-amino moiety to give 191 in 27% yield (Scheme 22). 

The results of these calculations are summarised in Figs. 1,2 and 3. Fig. 1 has plots of the total energy for the three wave functions (together with the results of Kolos and Roothaan (8) for reference). The optimised orbital exponents are plotted in Fig. 2. In Fig. 3 the orbital exponents for case (iii) for the short intemuclear distance region R = 0 to R = 0.5 a.u. 

Being the lowest stable excited state, the electronic structure of the B state of H2 has been of considerable interest. The calculation of Kolos and Wolniewicz using the variational method with elliptic coordinates [57] showed that the wavefunction is well represented by a mixture of three configurations ionic,... 

The C state has attracted much attention from spectroscopists because the state was believed to be the upper state of the ultraviolet absorption band which can help establish the accurate dissociation energy of the ground state of H2 [82]. Therefore, several attempts have been made to obtain the complete PEC for the C state [53,76,83,84]. The calculations by Browne revealed that there exists a suspicious maximum at i = 8a.u. which is about 160 cm above the dissociation limit [76]. This observation was consistent with the conclusion of Herzberg and Monfils that a maximum might exist in the vicinity of / — 13 a.u. [82]. The subsequent calculations by Kolos and Wolniewicz [53], and Namioka [77] refined the barrier to be about 105.5 cm at i = 9 a.u. The computed PEC for the C state and the fitted spectroscopic parameters (r, v, v Xe, a ) in the present study agree well with the experiment, as demonstrated by Table 8. 

The hump is located at / 9.03a.u. being 106.3 cm higher than the dissociation limit, which differs by only 1 cm from the value determined by Kolos and Wolniewicz. The estimated excitation energy for the C state is far superior than the value obtained by Cl calculation using aug-cc-pVQZ basis set [48], which overestimated Tg by 6300 cm . ... 

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