Light noble gas chemistry: Structures, stabilities, and bonding of helium, neon and argon compounds
- Universitaet Marburg (West Germany)
- IBM Scientific Center, Heidelberg (West Germany)
- Universitaet Koeln (West Germany)
- Univ. of Goeteborg (Sweden)
Theoretically determined geometries are reported for the light noble gas ions Ng{sub 2}C{sup 2+}, Ng{sub 2}N{sup 2+}, Ng{sub 2}O{sup 2+}, NgCCNg{sup 2+}, NgCCH{sup +}, NgCN{sup +}, and NgNC{sup +} (Ng = He, Ne, Ar) at the MP2/6-31G(d,p) level of theory. In a few cases, optimizations were carried out at CASSCF/6-31G(d,p). The thermodynamic stability of the Ng compounds is investigated at MP4(SDTQ)/6-311G(2df,2pd) for Ng = He, Ne and at MP4(SDTQ)/6-311G(d,p) for Ng = Ar. The structures and stabilities of the molecules are discussed in terms of donor-acceptor interactions between Ng and the respective fragment cation, by using molecular orbital arguments and utilizing the analysis of the electron density distribution and its associated Laplace field. Generally, there is an increase in Ng,X binding interactions of a noble gas molecule NgX with increasing atomic size of Ng. In some cases the Ne,X stabilization energies are slightly smaller than the corresponding He,X values because of repulsive p-{pi} interactions in the neon compounds. The argon molecules are in all cases significantly stronger bound.
- OSTI ID:
- 6880054
- Journal Information:
- Journal of the American Chemical Society; (USA), Vol. 112:11; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio molecular orbital investigation of the unimolecular decomposition of CH[sub 3]SiH[sub 2][sup +]
Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)