Comparison of theoretical methods for the determination of the protonation and deprotonation energies of NH sub 3 , H sub 2 O, HF, PH sub 3 , H sub 2 S, HCl, and HCN

Journal Article · Thu Jul 12 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100377a019· OSTI ID:6519308

Del Bene, J E ^[1]; Shavitt, I ^[2]

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1. Youngstown State Univ., OH (USA)
2. Ohio State Univ., Columbus (USA)

The structures of the bases NH{sub 3}, H{sub 2}O, HF, PH{sub 3}, H{sub 2}S, HCl, and HCN and the corresponding protonated and deprotonated ions have been optimized by using second-order Moller-Plesset perturbation theory with the 6-31+G(d,p) basis. Basis set superposition errors for computed protonation and deprotonation energies of NH{sub 3} were evaluated for four different basis sets. Single-point calculations on all species were performed with the 6-31+G(2d,2p) basis using the following correlation methods: many-body (Moller-Plesset) perturbation theory at second (MP2), third (MP3), and fourth (MP4) order; the linearized coupled-cluster method (LCCM); the averaged coupled-pair functional (ACPF); configuration interaction with all single and double excitations (CISD); and CISD with the Davidson and the Pople corrections, all relative to a single-reference Hartree-Fock function.

• OSTI ID: 6519308
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:14; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AMMONIA
BARYON REACTIONS
BASES
CALCULATION METHODS
CHALCOGENIDES
CHARGED-PARTICLE REACTIONS
COMPARATIVE EVALUATIONS
FLUORIDES
FLUORINE COMPOUNDS
HADRON REACTIONS
HALIDES
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HYDRIDES
HYDROCHLORIC ACID
HYDROGEN COMPOUNDS
HYDROGEN SULFIDES
INORGANIC ACIDS
MATHEMATICAL MODELS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NUCLEAR REACTIONS
NUCLEON REACTIONS
OXYGEN COMPOUNDS
PERTURBATION THEORY
PHOSPHIDES
PHOSPHORUS COMPOUNDS
PNICTIDES
PROTON REACTIONS
SULFIDES
SULFUR COMPOUNDS
WATER