SCF-CI calculations of the potential energy curve and one-electron property curves of theX1∑g+ground state of N2
✍ Scribed by William I. Ferguson
- Publisher
- Springer
- Year
- 1981
- Tongue
- English
- Weight
- 311 KB
- Volume
- 59
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The numeri~l procedure or McCullough is used in calculaGtns or Harrrtzz-Fock nnd hlC SCF waveruntxions for ground spate of N2\_ The la~cr are derived using the complete set of 1s spin and symmc~ry adapted configurnlions in the space or MOs lhnt arise from 7p ntomic orbilals. An incrust in disuxialio
Seven reported potential energy curves (RKR, IPA, and rotationless) are compared for the ground states of 7 Li 2 , 6 Li 7 Li, and 6 Li 2 . Discrepancies among them, particularly in the repulsive (inner) limb, are evaluated. Irregularities in the behavior of the ''spectroscopic'' parameter b of the M
Alklcctron CVB/Cl potenrlsl curves haw been obtamcd for the X 1 r; SIPIC ol Cs2 usmg L large gsussix~ basis set. Cor- rclatlon oi the 5s. 5p ulcc~rons 1s found to Icad ro a sgntiicannt bond shonenmg eiicct. The calculxcd R, and Dc arc III WIsonablc agrccmcnt wh c~pciimcnt of the R, IS conccted ior t