We have calculated the potential energy surfaces for the singlet state of H 2-H 2 and for the quintet state of O 2( 3∑ g - - O 2( 3∑ g - using the coupled-cluster theory with singles, doubles and perturbative triple excitations [CCSD(T)] and an aug-cc-pVQZ basis set. Resulting interaction potentials were expanded in spherical harmonics, separating the radial and the angular dependencies to obtain analytical expressions. Monte-Carlo simulations for the NVT ensemble were performed to evaluate pressures and heat capacities of dense H 2 and O 2 fluids. The results were compared with the available experimental data in NIST thermodynamic database.
All Science Journal Classification (ASJC) codes
- 化学 (全般)