The Ar-HCO{sup +} and He-HCO{sup +} molecular complexes. Theoretical probe of the experimental data
Conference
·
OSTI ID:447592
- Jackson State Univ., Jackson, MS (United States)
A number of ab initio correlated levels of theory, up to MP4(SDTQ), CCSD(T), and QCISD(T), have been employed in studies on molecular geometry and stability of the Ar-HCO{sup +} and He-HCO{sup +} complexes. At the applied levels of theory, the predicted interaction energies (corrected for the BSSE and ZPE) for Ar-HCO{sup +} range from -3.21 kcal/mol to -4.21 kcal /mol and for He-HCO{sup +} vary from -0.12 kcal/mol (-42 cm{sup -1}) to -0.37 kcal/mol (-130 cm{sup -1}). The optimized Ar-H distance agree very well with the experimentally determined value, whereas when step-by-step higher-level methods and basis sets are applied, the He-H distance, (1.9156 {angstrom} at QCISD(T)/aug-cc-pVTZ) dramatically retreats from the experimental value of 2.00 {angstrom}.
- OSTI ID:
- 447592
- Report Number(s):
- CONF-960343--
- Country of Publication:
- United States
- Language:
- English
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