摘要:

We have extended the electron gas model due to Gordon and Kim to calculate the interaction energies of multi-atom and multi-adatom-molecule systems. We present our extension and the preliminary results of the effect of the basis sets used to describe the components on the predicted equilibrium geometries. Finally we compare the results calculated using this model to results using a 6–12 type potential for the predicted equilibrium geometries of benzene-argon and anthracene-argon complexes for one and two bound adatoms.

ISSN:0026-8976    

DOI:10.1080/00268978500101091

出版商:Taylor & Francis Group    

年代:1985

数据来源: Taylor

摘要:

Molecular dynamics simulations of thermodynamic properties and order parameters are reported for mixtures of argon and nitrogen adsorbed as a monolayer in registry with the graphitic basal plane. Two concentrations were treated: 5·41 and 10·42 mole per cent Ar, using initial argon positions in the layer selected randomly. Although the calculated properties of these phases show some scatter from run to run (due to differences in the initial Ar atom configurations), the results showed quite clearly that the in-plane orientational order-disorder transition progressed to a lower temperature, became broader and involved smaller energy changes as the pure N2layer was diluted with argon.

ISSN:0026-8976    

DOI:10.1080/00268978500101101

出版商:Taylor & Francis Group    

年代:1985

数据来源: Taylor

摘要:

We present a simple theory of the gas-phase far-infrared collision-induced absorption spectra of two molecules with tetrahedral symmetry, methane (CH4) and tetrafluoromethane (CF4). We assume that in these molecules CIA arises through octopolar and hexadecapolar induction. By neglecting the small anisotropies in the intermolecular CH4-CH4and CF4-CF4potentials, we can express the spectral profiles as convolutions of single-molecule free rotation spectra with intermolecular translational components. Information theory is used to estimate the ‘least biased’ form for the latter, based on our knowledge of their spectral moments (the calculation of the zeroth through sixth moments is described in an appendix). In this way we avoid the need to make questionable assumptions about the system dynamics. The computed lineshapes are in excellent agreement with the available experimental data.

ISSN:0026-8976    

DOI:10.1080/00268978500101111

出版商:Taylor & Francis Group    

年代:1985

数据来源: Taylor