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Maximum‐entropy analysis of momentum densities in diatomic molecules
Author(s) -
Antolín J.,
Zarzo A.,
Angulo J. C.,
Cuchí J. C.
Publication year - 1997
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/(sici)1097-461x(1997)61:1<77::aid-qua9>3.0.co;2-1
Subject(s) - diatomic molecule , position and momentum space , entropy (arrow of time) , physics , principle of maximum entropy , statistical physics , momentum (technical analysis) , molecule , mathematics , quantum mechanics , statistics , finance , economics
The one‐particle density in momentum space γ( p ) is studied for diatomic molecules by using the maximum‐entropy technique. The knowledge of one or more momentum expectation values < p "> provides approximations on the density γ( p ) for any value of the momentum, which are convergent when increasing the number of known moments. Other unknown expectation values are estimated in terms of the constructed maximum‐entropy densities. A numerical study of the quality of the approximations is carried out by means of experimental and theoretical data for the momentum expectation values involved. Experimental errors are also taken into account to have an idea of the sensibility of the results to the information from which they are obtained. © 1997 John Wiley & Sons, Inc.