A new perturbation expansion, formally related to Tanaka-Fukuda perturbation 'Lheory 1 is derived and applied to the genera1 pioblem ofnonadinbatic coupling. The ,coupfing between xfiabatic Born-Oppenheimer stafes in polyatomic molecules is treated in detail in both the one-and multi-phonon !imits,
β¦ LIBER β¦
Matrix perturbation approach to the weak linear coupling
β Scribed by Yun Luo
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 212 KB
- Volume
- 566
- Category
- Article
- ISSN
- 0168-9002
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## Abstract The performance of multiconfigurational secondβorder perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear complexes. Whereas CASPT2 gives satisfactory results for relatively strong magnetic couplings, the method shows important deviat