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Monte Carlo simulations of solid nitrogen in the isothermal–isobaric ensemble with an ab initio SCF – CI potential
Author(s) -
Romano S.,
Jönsson B.,
Karlström G.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230322
Subject(s) - ab initio , monte carlo method , isobaric process , isothermal process , thermodynamics , chemistry , quantum , computational chemistry , statistical physics , physics , molecular physics , quantum mechanics , statistics , mathematics
Abstract Monte Carlo simulations in the isothermal–isobaric ensemble for the α phase of solid N 2 have been carried out with two different pair potentials obtained from ab initio quantum chemical calculations. Comparison is made with data obtained from empirical potentials as well as with experimental data, and in general, the agreement with experiment is found to be good. It is also found that the differences between experiment and theory can largely be attributed to correlation effects, not considered in the quantum mechanical calculations of the pair potential.