Energetics and partition function of H$_3^+$ molecular ion

Details Energetics and partition function of H$_3^+$ molecular ion Energetics and partition function of H$_3^+$ molecular ion

2011-03-18

arxiv.org/abs/1103.3575v2

Astronomy and Astrophysics

Astrophysics

Earth and Planetary Astrophysics

submitted to The Astrophysical Journal

Scientific paper

Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are evaluated in temperatures relevant for planetary atmospheric physics. Temperature and density dependent dissociation recombination reaction balance of the molecule and its fragments above 4000 K is described, and also, the density dependence of thermal ionization above $10 000$ K is demonstrated. We introduce a new well-behaving analytical model for the molecular partition function of the H$_3^+$ ion for the temperature range below dissociation and fit the parameters to the energetics from our simulations. The approach presented here can be regarded as an extension of the traditional {\it ab initio} quantum chemistry beyond the Born--Oppenheimer approximation to description of nonadiabatic phenomena, and even further, account of nuclear quantum dynamics.

Affiliated with

Also associated with

No associations

Rating

Energetics and partition function of H$_3^+$ molecular ion 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 Energetics and partition function of H$_3^+$ molecular ion, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Energetics and partition function of H$_3^+$ molecular ion will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-184688