The statistical mechanics of imperfect polar gases. Part 1.—Second virial coefficients

Buckingham, A. D.; Pople, John A.

doi:10.1039/tf9555101173

Cited by 242 publications

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“…[4] and [5]. For molecules containing permanent dipoles, tables of reduced second virial coefficients are available (1) for several potentials of the Stockmayer-Kihara core form (13,14).…”

Section: Transport Propertiesmentioning

confidence: 99%

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Intermolecular forces in gaseous ammonia and in ammonia – nonpolar gas mixtures

Lee¹,

O’Connell²,

Myrat³

et al. 1970

Can. J. Chem.

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Intermolecular potential parameters for ammonia have been determined for the Stockmayer-Kihara function using experimental second virial coefficient, diffusivity and viscosity data of binary mixtures with argon, methane, nitrogen, and oxygen. The parameters Uo/k = 215 PK, core-to-core) = 2.70 A and a* = 0.2 reproduce essentially all of the data nearly w~t h~n expermental error and accurately reproduce pure ammonia transport properties. Upon considering both physical and chemical contributions to the second virial coefficient of ammonia, the apparent standard-state hydrogen-bond enthalpy for chemical dimerization is -3.2 kcal/mole while the vibrational entropy change is 20.2 cal/mole OK, indicating weak association.

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“…[4] and [5]. For molecules containing permanent dipoles, tables of reduced second virial coefficients are available (1) for several potentials of the Stockmayer-Kihara core form (13,14).…”

Section: Transport Propertiesmentioning

confidence: 99%

“…Contributions to equilibrium properties from nonideal and non-central dipoles, quadrupoles and higher order moments and other induction forces can be taken into account (4,5).…”

mentioning

confidence: 99%

Intermolecular forces in gaseous ammonia and in ammonia – nonpolar gas mixtures

Lee¹,

O’Connell²,

Myrat³

et al. 1970

Can. J. Chem.

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“…The possibility of model or parameter errors can be eliminated by plotting (om -o,) for 13C against (om -o,) or (om -o,)/S,,, for 'H. As [9] and [3] indicate this should result in perfect straight lines through the origin with a scatter no larger than that due to experimental error (note that SGg and S,,, are close to unity in this particular case). As Fig.…”

Section: Resultsmentioning

confidence: 99%

Intermolecular interactions in nuclear magnetic resonance. XI. The ¹³C and proton medium shifts of CH₄ in the gas phase and in solution

Rummens¹,

Mourits²

1977

Can. J. Chem.

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FRANS H. A. RUMMENS and FRANK M. MOURITS. Can. J. Chem. 55,3021 (1977). The 'H and 13C resonances of methane have been measured at 298 K, both as pure CH, in the gas phase as function of the density as well as at low concentration in solution, using polar, non polar, isotropic, as well as magnetically anisotropic solvents. It is found that both the gas and the solution proton shift data can be readily understood in terms of the Vander Waals shielding ow and the mean-square field due to the dispersive interactions: o w = -BF2. Either a macroscopic reaction field model or a binary collision statistical mechanical model for F2 can be used with an approximately equal degree of success. Whereas the 13C gas phase shifts of CH, are also proportional to the density, the 13C gas-to-solution shifts indicate that, apart from 5, there exists even in non-polar isotropic solvents another effectyhich is not proportional to F2. The present study also includes a new proposal regarding F2, a discussion of anisotropy shielding o, in magnetically anisotropic solvents and a discussion of the effective B parameters ('H and 13C) of CH4 in the gas and the solution state. Chem. 55,3021 (1977). On a mesurk les rksonances de 'H et 13C du mkthane a 298 K sous forme de CH, pur en phase gazeuse en fonction de la densitk ainsi qu'a faible concentration en solution utilisant des solvants polaires, non-polaires, isotropes aussi bien que magnktiquement anisotropes. On a trouvk que les donnkes de dkplacement chimique des protons pour le gaz et les solutions peuvent etre facilement expliqukes en termes du blindage de Van der Waals ow et du moyen du carrk du champ dB a des interactions dispersives: ow = -BF2. On peut utiliser soit un modele de champ de &actions macroscopiques ou un modele de mkchanique statistique par collision binaire pour F 2 et l'on a alors des chances approximativement kgales de succes. Alors que les dkplacements 13C en phase gazeuse du CH4 sont aussi proportionnels a la densitk, les dkplacements de 13C qui se produisent lorsque I'on passe du gaz vers des solutions indiquent qu'il existe, en plus de o, mt me dans des solvants isotropes non-polaires, un autre effet qui n'estpas pro- . (3) on the 13C solution shifts of a number of olefins, no other systematic study seems to have been undertaken. This situation appears precarious, because 13C solvent shifts can now be estimated as being of very considerable magnitude; lack of knowledge of these effects can well precipitate errors of interpreta-'Publication was delayed at the author's request. tion in general 13C work. It was decided to study the medium shift effects of CH, to help fill in the aforementioned gap. Methane was chosen for several specific reasons. Firstly, it allows a study in the gas phase as function of density as well as in the liquid phase as gas-to-solution shifts. Secondly, the carbon being at the centre of mass, the site factor complications (ref. 4; see also pp. 46-50 of ref. 1 for a further discussion of this effect) are eliminated for the 13C shifts. Finall...

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“…The formali s m for including orientational effects of both the pe rmane nt and induced varie ty in the potential function has been developed by several authors [2,3,4,5,6,7]. In the c ase of molecules with permanent dipole moments, Stock mayer accounted for effects I Fi gures in brac ke ts indi cate th e lit era ture references at th e end of thi s pap e r.…”

Section: Introductionmentioning

confidence: 99%

Tables of second virial coefficients and their first and second derivatives for the Stockmayer (m, 6, 3) potential function

Gallagher¹,

Klein²

1971

J. RES. NATL. BUR. STAN. SECT. A.

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Expression s are developed for th e seco nd virial coeffi cient and its fir st two temperature derivatives for pol ar mol ec ules o n th e Stockmaye r model of a dipole imbedd ed in a s ph erical core. In the case co ns id e red , th e core mol ec ul es inte ract accordin g to an ( m , 6) intermo lec ular potential fun ction . T erm s desc ribin g the de pend ence of th ese quantities on the polarizabi lity of th e dipol e are al so in clud ed. Tables are giv en for the cases 111. = 9, 12 , 18 ,24 ,36, and 60. These tabl es ca n be used to calc ulate th e first de ns ity co rrecti ons to all of th e th erm odyn ami c properties of a fluid of polar molec ul es. The adequ acy and accuracy of the tabl es are di sc ussed in so me deta il.

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The statistical mechanics of imperfect polar gases. Part 1.—Second virial coefficients

Cited by 242 publications

References 0 publications

Intermolecular forces in gaseous ammonia and in ammonia – nonpolar gas mixtures

Intermolecular forces in gaseous ammonia and in ammonia – nonpolar gas mixtures

Intermolecular interactions in nuclear magnetic resonance. XI. The ¹³C and proton medium shifts of CH₄ in the gas phase and in solution

Tables of second virial coefficients and their first and second derivatives for the Stockmayer (m, 6, 3) potential function

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The statistical mechanics of imperfect polar gases. Part 1.—Second virial coefficients

Cited by 242 publications

References 0 publications

Intermolecular forces in gaseous ammonia and in ammonia – nonpolar gas mixtures

Intermolecular forces in gaseous ammonia and in ammonia – nonpolar gas mixtures

Intermolecular interactions in nuclear magnetic resonance. XI. The 13C and proton medium shifts of CH4 in the gas phase and in solution

Tables of second virial coefficients and their first and second derivatives for the Stockmayer (m, 6, 3) potential function

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Intermolecular interactions in nuclear magnetic resonance. XI. The ¹³C and proton medium shifts of CH₄ in the gas phase and in solution