Interaction and dynamics of endohedral gas molecules in C[sub 60] isomers and C[sub 70]
Journal Article
·
· Journal of Physical Chemistry; (United States)
- McGill Univ., Montreal, Quebec (Canada)
- Univ. of Montreal, Quebec (Canada)
Atom-atom potential energies of endohedral gas-fullerene complexes G C[sub 60] and G C[sub 70] (G = H[sub 2], N[sub 2], O[sub 2], F[sub 2], HF, HCl, CO, H[sub 2]O, CH[sub 4], and CO[sub 2]) have been calculated semiempirically. The nonbonded energies give insight into the molecular interactions and dynamics of the gas guest molecules inside cavities color of four C[sub 60] isomers and C[sub 70]. Only complexes where the gas molecules and the fullerene cavities have minimum van der Waals overlap are stable. The degree of molecular motion of the gas molecule inside the fullerene cavities is determined from the rotational energy barriers. 23 refs., 8 figs., 6 tabs.
- OSTI ID:
- 5651185
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:45; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKANES
CARBON
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHLORINE COMPOUNDS
COMPLEXES
COMPUTERIZED SIMULATION
DATA
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
FLUORINE
FLUORINE COMPOUNDS
FULLERENES
GASES
HALOGEN COMPOUNDS
HALOGENS
HYDROCARBONS
HYDROCHLORIC ACID
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
ISOMERS
MATHEMATICAL MODELS
METHANE
NITROGEN
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN
OXYGEN COMPOUNDS
POTENTIAL ENERGY
ROTATIONAL STATES
SIMULATION
THEORETICAL DATA
WATER
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKANES
CARBON
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHLORINE COMPOUNDS
COMPLEXES
COMPUTERIZED SIMULATION
DATA
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
FLUORINE
FLUORINE COMPOUNDS
FULLERENES
GASES
HALOGEN COMPOUNDS
HALOGENS
HYDROCARBONS
HYDROCHLORIC ACID
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
ISOMERS
MATHEMATICAL MODELS
METHANE
NITROGEN
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN
OXYGEN COMPOUNDS
POTENTIAL ENERGY
ROTATIONAL STATES
SIMULATION
THEORETICAL DATA
WATER