Simple lower and upper bounds for isomerization energies | Zendy

Paul G. Mezey | Zendy

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Simple lower and upper bounds for isomerization energies

Author(s) -

Paul G. Mezey

Publication year - 1984

Publication title -

canadian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.323

H-Index - 68

eISSN - 1480-3291

pISSN - 0008-4042

DOI - 10.1139/v84-229

Subject(s) - chemistry , simple (philosophy) , isomerization , envelope (radar) , upper and lower bounds , quantum , computational chemistry , quantum mechanics , physics , mathematical analysis , mathematics , organic chemistry , epistemology , catalysis , telecommunications , radar , computer science , philosophy

Lower and upper bounds for the energies of various isomers can be obtained by a simple inspection of the nuclear charges. The bounds are quantum-mechanically rigorous, and are strictly applicable only to specific nuclear geometries and require only back-of-the-envelope type calculations.

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