Algebraic second virial coefficient of the Mie m − 6 intermolecular potential based on perturbation theory
نویسندگان
چکیده
منابع مشابه
Ab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface
Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
متن کاملTheoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...
متن کاملIntermolecular potential and second virial coefficient of the water-nitrogen complex.
The authors construct a rigid-body (five-dimensional) potential energy surface for the water-nitrogen complex using the systematic intermolecular potential extrapolation routine. The intermolecular potential is then extrapolated to the limit of a complete basis set. An analytic fit of this surface is obtained, and, using this, the global minimum energy is found. The minimum is located in an arr...
متن کاملab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface
intermolecular potential energy surface (ips) for protein — protein has been examined using rhf, dft-b3lypand mp2 levels of theory with 6-31g, 6-31g* basis sets. a number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
متن کاملEffective Potential for the Second Virial Coefficient at Feshbach Resonance
In a recent paper entitled “High temperature expansion applied to fermions near Feshbach resonance”, (Phys. Rev. Lett. 92 160404 (2004)), Ho and Mueller have demonstrated a remarkable similarity between its high and low temerature properties at resonance. The quantum second virial coefficient plays a crucial role in their analysis, and has a universal value at resonance. In this paper, we explo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2021
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0050659