The electronrc wavefunctlons and potential tunes for the ground states of the Cl2 and Brz molecules are calculated usmg pseudo-potent& techmques The agreement with experunent for both molecules IS sattiactory For Cl2 all-electron calcuhtlons are also performed as a study of the accuracy of the pseud
High precision valence bond potential curve for the Cl2 molecule
β Scribed by Timothy G. Heil; Stephen V. O'Neil; Henry F. Schaefer III
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 304 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The method of diatomirs-in-molecules (DIM) is applied to the I'H2 system, With spin-orbit interaction neglected, all elements of the 24 X 24 ha~~ton~an matrix are tabulated as analytic functions of the six ditomic fragment potential curves. It is found t&at negkcr of off&iagonal 8 X 8 bfocks in the
An experimental study of the 3 3 βΈ g electronic state of 7 Li 2 , using the Perturbation-Facilitated Optical-Optical Double Resonance (PFOODR) technique, was recently reported [A. Yiannopoulou et al., J. Chem. Phys. 103, 5898, (1995)]. However, due to the very small number of known 7 Li 2 A 1 βΊ u Ο©
We present a comparison between two methods for calculating the interaction energy of neutral van der Waals systems: (i) a self-consistent field followed by selected configuration-interaction (SCF+CI) calculation in which we show that the basis set superposition error (BSSE) is small and correctly e