On Emerging Fields of Quantum Chemistry at Finite Temperature

Physics – Chemical Physics

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

Scientific paper

In this article, we present an emerging field of quantum chemistry at finite temperature. We discuss its recent developments on both theoretical and experimental fronts.We describe and analyze several experimental investigations related to the temperature effects on the structure, electronic spectra,or bond rupture forces for molecules. This includes the study of the temperature impact on the pathway shifts for the protein unfolding by atomic force microscopy, the temperature dependence of the absorption spectra of electrons in solvents, and temperature influence over the intermolecular forces measured by the AFM. On the theoretical side, we review a recent advancement made by the author in the coming fields of quantum chemistry at finite temperature. Starting from Bloch equation, we have derived the sets of hierarchy equations for the reduced density operators in both canonical and grand canonical ensembles. They provide a law according to which the reduced density operators vary in temperature for the identical and interacting many-body particles. By taking the independent particle approximation, we have solved the equation in the case of a grand canonical ensemble, and obtained an eigenequation for the molecular orbitals at finite temperature. The explicit expression for the temperature-dependent Fock operator is also given. They will form a foundation for the study of the molecular electronic structures and their interplay with the finite temperature. Furthermore, we clarify the physics concerning the temperature effect on the electronic structure or processes of molecules which is crucial for both theoretical understanding and computational study.Finally,we summarize our discussion and point out the theoretical and computational issues for the future explorations in the fields of quantum chemistry at finite temperature.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

On Emerging Fields of Quantum Chemistry at Finite Temperature does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with On Emerging Fields of Quantum Chemistry at Finite Temperature, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and On Emerging Fields of Quantum Chemistry at Finite Temperature will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-347026

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.