All-dimensional H2–CO potential: Validation with fully quantum second virial coefficients
نویسندگان
چکیده
منابع مشابه
SECOND VIRIAL COEFFICIENTS OF NONSPHERICAL MOLECULES WITH INDIVIDUAL DAMPING OF HFDID 1 POTENTIAL
The second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. A revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient given by a preferred HFDIDl spherical core treatment of the integration for small intermolecular distances. This effect is consid...
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 کاملSecond virial coefficients of asymmetric top molecules.
A short self-contained derivation is given for the second virial coefficient B2(T) of a gas consisting of identical interacting asymmetric rigid rotors. The resulting expression is correct through variant Planck's over h2. First, the canonical partition function is derived by means of an variant Planck's over h expansion of exp[-H/(k(B)T)] due to Friedmann [Adv. Chem. Phys. 4, 225 (1962)]. The ...
متن کاملSecond and Third Virial Coefficients for Hydrogen
Second and t hird vi rial coeffi cie nts for para hydroge n ha ve been derived fr om closelv spaced PVT data from 24 t o 100 OK . They are in good agreemen t at J 00 oK wi t h publis hed data for normal hydrogen . An aly t ical represe nta t io ns of t he co mbined data fr om. a bout 20 t o 423 OK are presented whi ch may be usefu l in co mpu tat io n of t hermody na mi c fun ctio ns of the gas...
متن کاملsecond virial coefficients of nonspherical molecules with individual damping of hfdid 1 potential
the second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. a revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient given by a preferred hfdidl spherical core treatment of the integration for small intermolecular distances. this effect is considered...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4974993