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pro vyhledávání: '"Victor V Albert"'
Publikováno v:
Albert, V, Guevara, N L, Sabin, J R & Harris, F E 2009, ' Few-parameter exponentially correlated wavefunctions for the ground state of lithium ', International Journal of Quantum Chemistry, vol. 109, pp. 3791-3797 . https://doi.org/10.1002/qua.22425
Compact, but relatively accurate wavefunctions for the ground state of the Li atom were obtained through the use of a limited basis of exponentially correlated functions with optimized nonlinear parameters. In contrast to our earlier work, the basis
Publikováno v:
International Journal of Quantum Chemistry. 108:3010-3015
Collisions between Xe@C60 and sheets of graphite of various dimensions were simulated. A Tersoff many-body potential modeled the interactions between carbon atoms and a Lennard-Jones potential simulated the xenon-carbon interactions. The simulations
Publikováno v:
International Journal of Quantum Chemistry. 107:3061-3066
Classical molecular dynamics simulations were run for noble gas atoms confined within a buckminsterfullerene cage. The simulations indicated that all the endohedral complexes X@C60 (X = He, Ne, Ar, Kr, Xe) were stable relative to C60 + X, with the Ar