Abstract
Wave functions expressed as a single determinant of completely localized orbitals make possible considerable simplification in the mapping analysis of concerted reactions. The formal basis for and several examples of such simplification are presented.
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Work supported by Petroleum Research Grant PRF-1830-G2.
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Trindle, C. Use of single determinant wave functions constructed from localized orbitals in the mapping analysis of concerted reactions. Theoret. Chim. Acta 18, 261–264 (1970). https://doi.org/10.1007/BF00527342
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DOI: https://doi.org/10.1007/BF00527342