On the Sign of Local Temperature in Molecules
István Kolossváry1,2
1 Department of Chemical Information Technology, Technical University of Budapest,
Szt. Gellért tér 4, Budapest, H-1111, Hungary.
E-mail: [email protected]
2 Novartis Institute for Biomedical Research, 556 Morris Ave, Summit, NJ 07901, USA.
Tel. +1-908-277-7129, Fax +1-908-277-4910,
E-mail: [email protected]
Received: 26 February 1999 / Accepted: 24 March 1999 / Published: 26 March 1999
Abstract: Lin proposed earlier based on qualitative considerations that electronic motion was associated with negative absolute temperature. Here, a local temperature formula is proposed for electronic motion in atoms and molecules, which allows the existence of negative absolute temperature in a local sense in thermodynamic equilibrium. The proposed temperature formula is a function of total energy density ε(r), entropy density s(r) and electron density ρ(r).
Keywords: negative absolute temperature; local temperature; entropy density; energy density; electron density.