In the present work, we mainly study dissociation of the C 2 B 1 , D 2 A 1 , and E 2 B 2 states of the SO 2 1 ion using the complete active-space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods. We first performed CASPT2 potential energy curve
โฆ LIBER โฆ
An exafs study of the manganese O2,-evolving complex in PSII membrane fractions: Changes in the S1 and S2 states and identification of Ca.
โ Scribed by D.J. MacLachlan; B.J. Hallahan; S.V. Ruffle; J.H.A. Nugent; M.C.W. Evans; R.W. Strange; S.S. Hasnain
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 86 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0162-0134
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An effective Hamiltonian for calculating rotational energy levels of an open-shell diatomic molecule, in a 2Sฯฉ1 โบ electronic state, weakly bonded to a closed-shell partner was presented (W. M. Fawzy, J. Mol. Spectrosc. 191, 68 -80 (1998)). The Hamiltonian was given as H ฯญ H ev ฯฉ H rot ฯฉ H sr ฯฉ H ss