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Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [3]
  1. Univ. of Alabama, Tuscaloosa, AL (United States); Washington State University
  2. Washington State Univ., Pullman, WA (United States)
  3. Univ. of Alabama, Tuscaloosa, AL (United States)
+ Show Author Affiliations
Thermodynamic properties including bond dissociation energies, heats of formation, and gas phase acidities for the hydrides and dimers of chalcogens and halogens: H2Y, HX, Y2 and X2 for Y = Se, Te, At and X = Br, I, and At have been predicted using the Feller-Peterson-Dixon composite correlated molecular orbital theory approach. A full 4-component CCSD(T) approach was used to calculate the spin-orbit effects on thermodynamic properties, except for Se2 where the AoC-DHF value was used due to strong multireference effects in Se2 for the SO calculations. The calculated results show that the At2 bond dissociation energy is quite small, 19.5 kcal/mol, with much of the low bond energy due to spin orbit effects. H2Po is not predicted to be stable to dehydrogenation to Po + H2 in terms of the free energy at 298 K. In the gas phase, HAt is predicted to be a stronger acid than H2SO4. Here, the current results provide insights into potential difficulties in the actual experimental observation of such species for heavy elements.
Research Organization:
Univ. of Alabama, Tuscaloosa, AL (United States); Washington State Univ., Pullman, WA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
SC0008501; SC0018921
OSTI ID:
1773736
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 9 Vol. 125; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Anions
Bond cleavage
Chemical calculations
Mathematical methods
Molecules