A new estimate of the anisotropic long-range potential energy surface for the interaction of He+ ( 1s 3) and HZ (X 'Zl) has been computed using extended atomic basis sets to construct three-configuration self-consistent-field (MCSCF) molecular orbitals for use in a multireference configuration inter
Mixed-pole terms in the anisotrophy of the long-range interaction coefficients for H2He and H2H2
✍ Scribed by Ajit J. Thakkar
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 425 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
It is shown that mhcd-pole term5 cdn mkc slgniflcant, and cvcn dominant, contributions to the anisotropy of the long-range interaction C's coefficients for II~-Ik and 112-112.
📜 SIMILAR VOLUMES
Activity coefficients for the Ar-N,, CZH6-C2H4, and CSHB-CO2 systems are calculated from published vapour-liquid equilibrium compositions at various pressures and temperatures. The activity coefficients are correlated using a two parameter model based on the principles of molecular thermodynamics. T
The interaction energy between two hydrogen atoms in the D and D' 'II,, states of the hydrogen molecule has been calculated for large internuclear distances (12 =G R 4 25 bohr). The variational method and a very flexible trial wavefunction wece used. The results indicate-that far the states under co
Gaseous ion mobility data are used to test theorcticai potentials for H?j + He at large separation distances. Agreement with ab initio calculations is good, but significant discrepancy with recent dhtomics-m-molecules calculations is found. Mobility data are also used to calculate the spherically-av