Molecular fragmentations: Part VIII. Structures and energies of mass spectral fragments derived from tetraphosphorus trisulphide |
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Authors: | James R Bews Christopher Glidewell |
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Institution: | Chemistry Department, University of St. Andrews, St. Andrews, Fife KY16 9ST Gt. Britain |
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Abstract: | Molecular structures and energies have been calculated in the MNDO approximation, for P4S3 and its molecular ion P4S3+, and for the mass spectral fragment pairs: (P3S3+ + P), (P3S2+ + PS), (P3S+ + PS2), (P2S3+ + P2), (P2S2+ + P2S), (P2S+ + P2S2), (P2S2), PS3+ + P3), (PS2+ + P3S), (PS+ + P3S2), and (PS+ + P2S + PS). Three distinct energy minima were found for each of P2S2+ and P2S2, and two minima for each of P2S+, P2S, PS3+, PS3+, PS2+, PS2, P3+ and P3. The fragments arising from P4 and P4+ were also investigated. The structures are discussed in terms of the Jahn—Teller effect, whose predictions are fulfilled without exception. |
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Keywords: | Author for correspondence |
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