New interpretation algorithm for molecular negative ion resonance states

✍ Scribed by Victor I. Khvostenko; Andrei V. Pogulay

• Publisher: John Wiley and Sons
• Year: 1992
• Tongue: English
• Weight: 394 KB
• Volume: 27
• Category: Article
• ISSN: 1076-5174
• DOI: 10.1002/oms.1210270606

✦ Synopsis

A new interpretation algorithm for molecular negative ion resonance states is proposed. This algorithm may be used wben there exists a set of resonance states wbere the energetic distance between tbe resoaances coincides with tbe correspoading distance between ionization energies. This set a r k s by a mechanism of electrowxcited Fescbbacb resonance. In this mechanism, during the collision of electrons with a molecule, one electron from an occupied molecular orbital (MO) is promoted to an unoccupied MO a d tbe striking electron is captured to tbe same MO. An assumed MO, excited in tbe set of resonances, is determined by quantum cbemical calculations. This assumption is cbecked by the construction of correlation diagrams for electron states. Tbe algorithm was applied to the mowthiocarbonates a d pertluoroalkenes and gave satisfactory results.