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High-level ab initio prediction of the structure and infrared spectra of formaldehyde–water radical-cation complexes

✍ Scribed by Coitiño, Elena L.; Pereira, Alberto; Ventura, Oscar N.


Book ID
121235418
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
916 KB
Volume
102
Category
Article
ISSN
0021-9606

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Ab initio molecular orbital calculations at levels of theory beyond G2 have been used to study the structures, relative stabilities, ionization potentials and heats of formation of [0, P, H] neutral and cationic species, which are involved in the reactions of P+ with water in the gas phase. OPH('A"