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Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…

This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…

We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…

We report new calculations of the cooling rate of primordial gas by the HD molecule, taking into account its ro-vibrational structure. The HD cooling function is calculated including radiative and collisional transitions for J\le8…

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…

Experimental measurements and theoretical calculations of state-to-state rate coefficients for rotational energy transfer of CO in collision with H$_2$ are reported at the very low temperatures prevailing in dense interstellar clouds (5 -…

Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition…

We present an analysis of archival ISO observations of pure-rotational lines of H2 in three pointings in the central 3 parsecs of the Galaxy: toward the Southwest region and Northeast region of the Galactic center Circumnuclear Disk, and…

A computed line list for hydrogen peroxide, H$_2{}^{16}$O$_2$, applicable to temperatures up to $T=1250$~K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an {\it ab initio} dipole moment…

Collisional (de-)excitation of H$_{2}$ by helium plays an important role in the thermal balance and chemistry of various astrophysical environments, making accurate rate coefficients essential for the interpretation of observations of the…

ISO has provided us with a new perspective on gas temperatures in photodissociation regions through measurements of line emission from rotationally-excited levels of the H_2 molecule. The H_2 rotational level populations provide a thermal…

The calculation of the He4 energy and specific heat is carried out in a wide temperature range within the two-time temperature Green functions approach. The approximation improving the random phase approximation is developed providing the…

This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…

In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in…

Partition functions and dissociation equilibrium constants are presented for 291 diatomic molecules for temperatures in the range from near absolute zero to 10000 K, thus providing data for many diatomic molecules of astrophysical interest…

We perform two flavor QCD simulations with an imaginary chemical potential and measure derivatives of the pressure up to 4th order as a function of the imaginary chemical potential and the temperature $T \in [0.83 T_c, 2 T_c]$. For…

The thermodynamic properties: specific heat, entropy, spin susceptibility $\chi_s$ and charge susceptibility $\chi_c$ are studied as a function of temperature and doping within the two-dimensional Hubbard model with various $U/t=4 - 12$.…

We study the response functions (chromo-electric susceptibilities) for an interacting quark-gluon plasma. The interaction effects have been encoded in the effective fugacities for quasi-partons which are extracted self-consistently from the…

We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the…

The method for calculating the canonical partition function with deformed Heisenberg algebra, developed by Fityo (Fityo, 2008), is adapted to the modified commutation relations including a maximum length, proposed recently in 1D by…