Theoretical estimates of molecular contributions to the thermodynamics of diatomic-filled β-quinol clathrates are made. Both harmonic analyses and low-temperature molecular dynamics simulations were used in conjunction with molecular mechanics potentials. The agreement for the N2 and CO heat capacity difference was reasonable, while that for NO and O2 was not. An analysis of the heat capacity differences and possible origins of the disagreement is given.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry