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Quantum thermodynamics of (H2)x@C60 []: A path integral Monte Carlo study

✍ Scribed by Anthony Cruz; Gustavo E. López

Book ID
113852030
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
635 KB
Volume
376
Category
Article
ISSN
0375-9601

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## Abstract Quantum Monte Carlo and a series of other ab initio as well as density functional theory calculations were performed for the enthalpy of formation of C~4~H~3~ and C~4~H~5~ radicals. The computed Δ~f~H~298~^0^ values, in kcal/mol, are 126.0 for __n__‐C~4~H~3~, 119.4 for __i__‐C~4~H~3~, 8