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Possibility of a pressure‐induced 2N 2 → N 4 reaction
Author(s) -
Evangelisti Stefano
Publication year - 2003
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.10746
Subject(s) - maxima and minima , volume (thermodynamics) , cluster (spacecraft) , chemistry , molecule , range (aeronautics) , atomic physics , energy (signal processing) , gas phase , phase (matter) , symmetry (geometry) , quantum , thermodynamics , physics , materials science , quantum mechanics , mathematics , geometry , organic chemistry , mathematical analysis , computer science , composite material , programming language
Abstract The CAS‐SCF energy of an N 4 cluster for a fixed value of the system volume (constrained to a D 2 d symmetry) is studied. It is shown that, for a wide range of volumes, two minima exist: one corresponding to two separated N 2 molecules and one to an N 4 cluster with tetrahedric shape. For small values of the volume, the energy of the tetrahedric form becomes lower than the energy of the two N 2 molecules. This suggests the possibility that, at high densities, tetrahedric N 4 might be more stable than two N 2 molecules, with a pressure‐drive phase transition between the two forms occurring at a very high pressure. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004