Theoretical study of the dipole-bound anion (HPPH{sub 3}){sup {minus}}

Journal Article · Fri Jan 01 04:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478062· OSTI ID:289241

Skurski, P ^[1]; Gutowski, M ^[2]; Simons, J ^[1]

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1. Department of Chemistry, University of Utah, Salt Lake City, Utah 84112 (United States)
2. Condensed Matter Theory Group, Materials and Chemical Sciences, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

The possibility of electron binding to the HPPH{sub 3} and H{sub 2}PPH{sub 2} tautomers of diphosphine was studied at the coupled cluster level of theory with single, double, and noniterative triple excitations. The HPPH{sub 3} tautomer, with a dipole moment of 3.7 D, binds an electron by 333 cm{sup {minus}1}, whereas the H{sub 2}PPH{sub 2} tautomer forms neither a dipole- nor valence-bound anionic state. It is suggested that the HPPH{sub 3} tautomer, which is kinetically stable but thermodynamically unstable relative to H{sub 2}PPH{sub 2}, may be formed by photodetachment from the P{sub 2}H{sub 4}{sup {minus}} species examined in this work. An unusual aspect of the (HPPH{sub 3}){sup {minus}} anion is that electron correlation contributes 82{percent} to the electronic stability and effects beyond the fourth order of the Mo/ller{endash}Plesset perturbation theory contribute 55{percent}. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 289241
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
ANIONS
BINDING ENERGY
DIPOLE MOMENTS
ELECTRON ATTACHMENT
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
HYDROGEN COMPOUNDS
PERTURBATION THEORY
PHOSPHINES