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
SCF-CI studies on the electronic ground state of water: Potential energy hypersurface and spectroscopic constants
β Scribed by Paul Hennig; Wolfgang P. Kraemer; Geerd H. F. Diercksen; Gernot Strey
- Publisher
- Springer
- Year
- 1978
- Tongue
- English
- Weight
- 927 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1432-2234
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Previous spectroscopically determined potentials for both H 2 16 O and NO 2 are discussed. It is shown that a recent H 2 16 O potential energy surface due to D. Xie and G. Yan (1996. Chem. Phys. Lett. 248, 409), which was determined by fits to vibrational term values alone and was claimed to be more
Using spin-unrestricted density functional theory (the VWN Becke-Perdew potential), including broken-symmetry and spin-projection methods, we have obtained the potential-energy curves as a function of the central torsional angle of stilbene in the ground (S0), the first excited triplet (T1), the fir