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An attempt to correlate appearance potentials and semi‐empirical SCF‐LCAO‐MO data
Author(s) -
Sterk Heinz,
Heresch Franz
Publication year - 1976
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210110504
Subject(s) - linear combination of atomic orbitals , extension (predicate logic) , thermodynamics , statistical physics , computational chemistry , chemistry , materials science , physics , computer science , density functional theory , basis set , programming language
Applying the Bell‐Evans‐polanyi principle to mass spectrometric gramentations gives a relationship for calculating their activation energies from various MO data, such as heats of formation and electronic populations. Additionally, a possible extension of the original Bell‐Evans‐Polanyi principle is discussed.