A new approach to the theory of intenstties of vibrational overtone transitions is formulated in terms of vibrattonal coupling of the molecular ground state to excited electronic states. Model calculations indicate an Important role of nuclear geometry of the excited electronic states in determining
A New Approach to the Estimation of Accuracy of Calculations of Vibrational Wavefunctions and Radiative Parameters
β Scribed by Stolyarov, A. V.; Kuz'menko, N. E.
- Book ID
- 126811973
- Publisher
- Taylor and Francis Group
- Year
- 1985
- Tongue
- English
- Weight
- 238 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0038-7010
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π SIMILAR VOLUMES
The partitioning of the geometric space of a molecule rather thanthe function space of the orbital basis set, as the starting point for the definition of effective atomic charges is Investigated. Numbers obtained for some simple diatonic molecules using lpotentialV and 'force' criteria are reported
## Abstract A linear threeβcompartment model is proposed as a means of estimating disposition and extracorporeal elimination pharmacokinetic parameters during haemodialysis. It was created by connecting a compartment, corresponding to the amount of drug present in the dialysis cell, to the central