Iunited multi-confiiuratxon sdf-conszstent field (SiC SW) theory is presented, m \\*h& aJ.l the hx&iy occupred orbnats are associated uith ore Fork-like operator. rrhde the we&& occupied ones zre nssofiated \%ith .I second fock-i&e operrttor. Results for H-, and J&8 are presented ss successful tests
Generalized scattered-wave approach to molecular-orbital theory
β Scribed by K. H. Johnson
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 509 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The useful perturbation expressions for wave functions and energies ## Ε½ . that are needed in perturbational molecular orbital PMO theory are rederived and generalized in two aspects: First, degenerate systems now can be treated in a systematic manner, as in the case of nondegenerate systems. Seco
The iterative coupling technique is described and applied to the partitioned self-consistent-field Xa scattered-\vave method. This technique allows the electronic coupling of a central cluster of atoms to its environment to be calculated iteriteratively. permitting scattered-wave molecular-orbital
To achieve the selective population transfer to the specific excited state of molecules, the delayed-pulse method developed in the three-level system is more attractive and effective than the ordinary -pulses method. However, two pulses in this adiabatic method are in a counterintuitive order and ar