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High-level ab initio calculations on the structures and relative stabilities of [O, P, H] systems and their cations

✍ Scribed by M. Esseffar; A. Luna; O. Mó; M. Yáñez

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
647 KB
Volume
209
Category
Article
ISSN
0009-2614

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✦ Synopsis

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" ) and 0PH+(2A') are open-shell systems for which UMP theory is not reliable. Hence, their structures, as well as those of the other open-shell species were obtained at the QCISD(T)/&31 lG(d, p) level. Possible shortcomings of the G2 theory were investigated by comparing G2 energies with those obtained at the QCISD (T ) /6-3 I I t G( 3df, 2p) level. The energies obtained indicate that the formation of the OPH+ (2A' ) molecular cation in the reaction of P+ in its first excited state ('D) is exothermic and may play a significant role in the production of PO in interstellar media.

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