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Details van artikel 14 van 17 gevonden artikelen
| Titel: |
Study of the mechanism of formation of CH 2 (2A1, 2B1) from C (2P) H2 using spin-coupled valence bond theory |
| Auteur: |
Walters, S. G. Penotti, F. Gerratt, J. Raimondi, M. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 61 (1987) nr. 6 pagina's 1341-1357 |
| Jaar: |
1987-08-20 |
| Inhoud: |
The spin-coupled valence bond method is used to study the formation of CH+2 in its lowest 2A1 and 2B1 states for perpendicular approaches by C+(2P) to H2. The potential surfaces for these two states have been extensively mapped out at the spin-coupled level. These wave functions show that in both states there is a sudden switch-over from C+(2P) + H2 character to a CH+2 complex with two C-H bonds. This accords with recent experimental studies (K. M. Ervin and P. B. Armentrout, 1986, J. chem. Phys., 84, 6738). The positions and heights of potential barriers, and the positions and depths of long-range wells, are in good agreement with extensive M.O.-CI studies (D. H. Liskow et al., 1974, J. chem. Phys., 61, 2507; S. Saki et al., 1981, 15, 5398). The calculations include important technical innovations for the introduction of core-valence orthogonality, and the maintenance of the characteristic symmetry of the spin-coupled orbitals. Additional correlation has been included at sensitive regions of the surfaces, but this simply gives a uniform energy lowering with no significant change in the shapes of the surfaces or in the character of the wave functions. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 14 van 17 gevonden artikelen
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