| 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. | |
| | |
MedLine Citation:
|
PMID: 21487636 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
|
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. |
| | |
Authors:
|
Daniel K W Mok; Edmond P F Lee; Foo-Tim Chau; John M Dyke |
Related Documents
:
|
23214416 - Influence of the o-protonation in the o=c-o-me z preference. a qtaim study. 21528956 - Characterization of c(4)h in the a(2)Π and x(2)Σ(+) states by double resonance four-w... 21160916 - Backbone tuning in indenylidene-ruthenium complexes bearing an unsaturated n-heterocycl... 21231676 - Controlling and detecting spin correlations of ultracold atoms in optical lattices. 20151746 - Quantum instanton evaluations of surface diffusion, interior migration, and surface-sub... 20540536 - Long-range electron transfer reactions between hemes of maug and different forms of try... |
Publication Detail:
|
Type: JOURNAL ARTICLE Date: 2011-4-13 |
Journal Detail:
|
Title: Physical chemistry chemical physics : PCCP Volume: - ISSN: 1463-9084 ISO Abbreviation: - Publication Date: 2011 Apr |
Date Detail:
|
Created Date: 2011-4-13 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: - |
Other Details:
|
Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
|
Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong. bcdaniel@polyu.edu.hk epl@soton.ac.uk. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Experimental and theoretical study on molecular aggregation and its effect on the photo-physical pro...
Next Document: Long-range energy transfer and ionization in extended quantum systems driven by ultrashort spatially...