Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/9387
Title: The enthalpies of formation of AsX n molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations
Authors: Mok, DKW 
Lee, EPF
Chau, FT
Dyke, JM
Issue Date: 2011
Publisher: Royal Society of Chemistry
Source: Physical chemistry chemical physics, 2011, v. 13, no. 20, p. 9540-9553 How to cite?
Journal: Physical chemistry chemical physics 
Abstract: RCCSD(T) and UCCSD(T)-F12x calculations were performed on AsX n molecules, where X = H, F or Cl, and n = 1, 2 or 3, and related species, in order to evaluate their enthalpies of formation (ΔH f Ø). The recommended ΔH f Ø values obtained from the present investigation are AsH, 57.7(2); AsF, -7.9(3); AsCl, 27.2(4); AsH 2, 39.8(4); AsF 2, -96.6(9); AsCl 2, -17.8(10); AsH 3, 17.1(4); AsF 3 -196.0(5) and AsCl 3, -59.1(27) kcal mole -1. These values are anchored only on one thermodynamic quantity, namely, ΔH f Ø(As) (= 70.3 kcal mole -1). In the calculations, the fully-relativistic small-core effective core potential (ECP10MDF) was used for As. Contributions from outer core correlation of As 3d 10 electrons were computed explicitly in both RCCSD(T) and UCCSD(T)-F12 calculations with additional tight basis functions designed for As 3d 10 electrons. Basis sets of up to augmented correlation-consistent polarized valence quintuple-zeta (aug-cc-pV5Z) quality were used in RCCSD(T) calculations and computed relative electronic energies were extrapolated to the complete basis set (CBS) limit. For the simplified, explicitly correlated UCCSD(T)-F12x calculations, basis sets of up to quadruple-zeta (QZ) quality were employed. Based on the RCCSD(T)/CBS benchmark values, the reliability of available theoretical and experimental values have been assessed.
URI: http://hdl.handle.net/10397/9387
ISSN: 1463-9076
EISSN: 1463-9084
DOI: 10.1039/c1cp20490d
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