Predicting primary mass spectrometric cleavages: a 'quasi-Koopmans' ab initio approach

Authors
Mayer, I Gomory, A
Citation
I. Mayer et A. Gomory, Predicting primary mass spectrometric cleavages: a 'quasi-Koopmans' ab initio approach, CHEM P LETT, 344(5-6), 2001, pp. 553-564
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
344
Issue
5-6
Year of publication
2001
Pages
553 - 564
Database
ISI
SICI code
0009-2614(20010831)344:5-6<553:PPMSCA>2.0.ZU;2-Z
Abstract
Comparison of the bond order indices calculated for neutral molecules and f or their ions obtained by removing one electron either from HOMO or from on e of the near-to-HOMO occupied orbitals can be used to predict the primary bond cleavage processes taking place in an electron impact mass spectrometr ic experiment. (C) 2001 Elsevier Science B.V. All rights reserved.