A comparative study of theoretical methods for the analysis of high‐resolution double‐charge‐transfer spectra, applied to the ethene molecule | Zendy

Andrews S. R. | Zendy; Parry D. E. | Zendy

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A comparative study of theoretical methods for the analysis of high‐resolution double‐charge‐transfer spectra, applied to the ethene molecule

Author(s) -

Andrews S. R.,

Parry D. E.

Publication year - 1993

Publication title -

rapid communications in mass spectrometry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 136

eISSN - 1097-0231

pISSN - 0951-4198

DOI - 10.1002/rcm.1290070630

Subject(s) - chemistry , dication , molecule , ab initio , charge (physics) , resolution (logic) , spectral line , computational chemistry , high resolution , ab initio quantum chemistry methods , molecular physics , atomic physics , organic chemistry , quantum mechanics , physics , remote sensing , artificial intelligence , computer science , geology

The low‐energy electronic states of the ethene dication are investigated theoretically, a comparison being made between the predictions of the ab initio ADC(2) Green's function method and of the recently developed semi‐empirical MSXα method. Both methods provide a consistent unambiguous analysis of the closely‐spaced peak structure recently observed in a high‐resolution double‐charge‐transfer spectrum for the ethene molecule.

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