The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

the virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. the intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. in this study, the second virial coefficients have been calculated for n2, co and ...

We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance, and whose parameters can be tuned by varying the laser intensity and wavelength. We present analytic expressions for the potential energy surfaces, thereby p...

The atomic and molecular interactions in a crystal of dinitrogen tetraoxide, alpha-N2O4, have been studied in terms of the quantum topological theory of molecular structure using high-resolution, low-temperature X-ray diffraction data. The experimental electron density and electrostatic potential have been reconstructed with the Hansen-Coppens multipole model. In addition, the three-dimensional...

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...

Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar-CH(3)OH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH(3)OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar-C, Ar-O, Ar-H(C), and Ar-H(O) two-body potentials gives an excellent fit to th...

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...

A revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred Hartree-Fock-Dispersion functional (HFD-C) spherical core treatment of the integrations for small intermolecular distances. A set of modified numerical tables for the accurate calculation of the nonspherical contribution to the sec...

Intermolecular kinetic-energy operators are derived ~in the rigid monomer approximation! for solute–solventn clusters of the type B–An , where B is a molecule and A is either an atom or a molecule. The operators are obtained for a body-fixed frame embedded in the B moiety and parallel to the principal axes of that species. They are expressed in terms of intermolecular coordinates that represent...

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...