The useful perturbation expressions for wave functions and energies ## ลฝ . 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
Generalized molecular orbital theory
โ Scribed by Michael B. Hall
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 428 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
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 of this simple procedure.
๐ SIMILAR VOLUMES
A bond separation reacfion is defined as the process in \\-hich a polyatomic molecule is separated into the simplest molecules containing the same component bonds. The energies associated with such reac- tions are calculated for a series of polyatomic molecules using ab initio molecular orbital theo