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Interpretation of the high‐energy band within the photoelectro spectra of alkanes both in terms of appropriate orbitals and on the basis of chemical structure
Author(s) -
Gineityte V.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560530209
Subject(s) - alkane , atomic orbital , chemistry , interpretation (philosophy) , spectral line , molecular orbital , electronic band structure , computational chemistry , molecular physics , atomic physics , physics , molecule , quantum mechanics , hydrocarbon , organic chemistry , electron , computer science , programming language
Two generalized interpretations of the high‐energy band ( HEB ) within the photoelectron spectras ( PES ) of alkanes, usually referred to as the C 2 s band, have been suggested. The quantum chemical one consists of attributing to the HEB of any alkane (C n H 2 n +2 ) the chain of n similiar orbitals η k ( k = 1… n ), each of them containing mainly one 2 s c AO and some contributions of another four orbitals from its nearest environment. The structure of each orbital η k has been shown to be similar to that of the lowest totally symmetric MO of methane. The chemical interpretation of the same band involves relating it and the definite subspectrum of the full chemical graph of alkane, associated mainly with its C skeleton. The interrelation of these two complementary interpretations follows from the one‐to‐one correspondence between the orbitals η k and the CH 2 (CH 3 ) groups in alkane. © 1995 John Wiley & Sons, Inc.