| Autor: |
Kalemos, Apostolos, Dunning, Thom H., Harrison, James F., Mavridis, Aristides |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 8/15/2003, Vol. 119 Issue 7, p3745-3750, 6p, 2 Charts, 1 Graph |
| Abstrakt: |
The linear TiCH molecule is studied by ab initio quantum mechanical calculations using quantitative basis sets and highly correlated computational methods. Potential energy curves along the Ti2CH coordinate have been computed to obtain a better understanding of molecular formation in eight low-lying states of the molecule. Total energies, dissociation energies (with respect to Ti +CH), equilibrium distances, and dipole moments are reported. Simple valence bond Lewis diagrams are used to interpret the nature of the bonding in all of the states studied. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
