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- W2333651062 endingPage "14676" @default.
- W2333651062 startingPage "14667" @default.
- W2333651062 abstract "Structures, vibrational frequencies, atomization energies at 0 K, and heats of formation at 0 and 298 K are predicted for the compounds As2, AsH, AsH2, AsH3, AsF, AsF2, and AsF3 from frozen core coupled cluster theory calculations performed with large correlation consistent basis sets, up through augmented sextuple zeta quality. The coupled cluster calculations involved up through quadruple excitations. For As2 and the hydrides, it was also possible to examine the impact of full configuration interaction on some of the properties. In addition, adjustments were incorporated to account for extrapolation to the frozen core complete basis set limit, core/valence correlation, scalar relativistic effects, the diagonal Born–Oppenheimer correction, and atomic spin orbit corrections. Based on our best theoretical D0(As2) and the experimental heat of formation of As2, we propose a revised 0 K arsenic atomic heat of formation of 68.86 ± 0.8 kcal/mol. While generally good agreement was found between theory and experiment, the heat of formation of AsF3 was an exception. Our best estimate is more than 7 kcal/mol more negative than the single available experimental value, which argues for a re-examination of that measurement." @default.
- W2333651062 created "2016-06-24" @default.
- W2333651062 creator A5027137411 @default.
- W2333651062 creator A5041794676 @default.
- W2333651062 creator A5050752582 @default.
- W2333651062 creator A5089126712 @default.
- W2333651062 date "2011-12-02" @default.
- W2333651062 modified "2023-10-18" @default.
- W2333651062 title "Thermodynamic Properties of Arsenic Compounds and the Heat of Formation of the As Atom from High Level Electronic Structure Calculations" @default.
- W2333651062 cites W1970569653 @default.
- W2333651062 cites W1971063822 @default.
- W2333651062 cites W1972274919 @default.
- W2333651062 cites W1975002236 @default.
- W2333651062 cites W1975523411 @default.
- W2333651062 cites W1976828279 @default.
- W2333651062 cites W1978895830 @default.
- W2333651062 cites W1982950837 @default.
- W2333651062 cites W1991267646 @default.
- W2333651062 cites W1993077801 @default.
- W2333651062 cites W1994240164 @default.
- W2333651062 cites W1996846370 @default.
- W2333651062 cites W1999536338 @default.
- W2333651062 cites W2000804581 @default.
- W2333651062 cites W2002782616 @default.
- W2333651062 cites W2003059053 @default.
- W2333651062 cites W2007812156 @default.
- W2333651062 cites W2008156583 @default.
- W2333651062 cites W2008489596 @default.
- W2333651062 cites W2009910619 @default.
- W2333651062 cites W2010399932 @default.
- W2333651062 cites W2010759622 @default.
- W2333651062 cites W2012269894 @default.
- W2333651062 cites W2012458244 @default.
- W2333651062 cites W2015784024 @default.
- W2333651062 cites W2017344081 @default.
- W2333651062 cites W2017876118 @default.
- W2333651062 cites W2018937156 @default.
- W2333651062 cites W2019377631 @default.
- W2333651062 cites W2020434001 @default.
- W2333651062 cites W2022208114 @default.
- W2333651062 cites W2022492383 @default.
- W2333651062 cites W2024734227 @default.
- W2333651062 cites W2026090322 @default.
- W2333651062 cites W2034587418 @default.
- W2333651062 cites W2035237705 @default.
- W2333651062 cites W2036645880 @default.
- W2333651062 cites W2036785647 @default.
- W2333651062 cites W2044415114 @default.
- W2333651062 cites W2044507210 @default.
- W2333651062 cites W2046002177 @default.
- W2333651062 cites W2050824208 @default.
- W2333651062 cites W2052312990 @default.
- W2333651062 cites W2053376827 @default.
- W2333651062 cites W2057538102 @default.
- W2333651062 cites W2057563514 @default.
- W2333651062 cites W2058777894 @default.
- W2333651062 cites W2062606596 @default.
- W2333651062 cites W2064484346 @default.
- W2333651062 cites W2068947977 @default.
- W2333651062 cites W2069006374 @default.
- W2333651062 cites W2069342338 @default.
- W2333651062 cites W2074044686 @default.
- W2333651062 cites W2075486066 @default.
- W2333651062 cites W2077528747 @default.
- W2333651062 cites W2080922008 @default.
- W2333651062 cites W2083469109 @default.
- W2333651062 cites W2084236695 @default.
- W2333651062 cites W2086456299 @default.
- W2333651062 cites W2086581442 @default.
- W2333651062 cites W2086664736 @default.
- W2333651062 cites W2090776158 @default.
- W2333651062 cites W2091143080 @default.
- W2333651062 cites W2092930273 @default.
- W2333651062 cites W2097574296 @default.
- W2333651062 cites W2098614082 @default.
- W2333651062 cites W2116373868 @default.
- W2333651062 cites W2135819747 @default.
- W2333651062 cites W2146634807 @default.
- W2333651062 cites W2149602337 @default.
- W2333651062 cites W2152660715 @default.
- W2333651062 cites W2163746642 @default.
- W2333651062 cites W2164977216 @default.
- W2333651062 cites W2167437752 @default.
- W2333651062 cites W2212668977 @default.
- W2333651062 cites W2323995558 @default.
- W2333651062 cites W2330516930 @default.
- W2333651062 cites W2330918806 @default.
- W2333651062 cites W2519981373 @default.
- W2333651062 cites W2949958520 @default.
- W2333651062 cites W2950516466 @default.
- W2333651062 cites W2951966735 @default.
- W2333651062 cites W2952576021 @default.
- W2333651062 cites W3103614117 @default.
- W2333651062 cites W3207874082 @default.
- W2333651062 cites W4205649558 @default.
- W2333651062 cites W4232052705 @default.
- W2333651062 cites W4240035468 @default.
- W2333651062 cites W4243826237 @default.