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- W1998060116 abstract "The simulated ab initio molecular orbital (SAMO) technique, previously applied to closed-shell situations has now been applied to open-shell radicals such as the butyl radical and the pentyl radical. The odd electron here is localised in one region of the molecule. The method employs the spin-unrestricted formalism and results are compared with full ab initio calculations using the same approach. It is shown that an adequate simulation can be achieved by combining transferability of matrix elements from smaller open-shell radicals and smaller closed-shell molecules." @default.
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- W1998060116 date "1974-01-01" @default.
- W1998060116 modified "2023-10-14" @default.
- W1998060116 title "Simulated ab initio molecular orbital technique. Part 3.—Open shell radicals in the spin unrestricted formalism" @default.
- W1998060116 doi "https://doi.org/10.1039/f29747000386" @default.
- W1998060116 hasPublicationYear "1974" @default.
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