Intermolecular interactions involving C-H bonds, 3, Structure and energetics of the interaction between CH{sub 4} and CN{sup {minus}}
- North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry
- Argonne National Lab., IL (United States)
On the basis of SCF and single reference MP2 calculations, the full potential energy surface of the interaction between CH{sub 4} and CN{sup {minus}} was studied using extended basis sets of up to near Hartree-Fock limit quality. Colinear arrangements C-N{sup {minus}}{hor_ellipsis}H-CH{sub 3} and N-C{sup {minus}}{hor_ellipsis}H-CH{sub 3} are found to be the only two energy minima. The binding energies of these two structures are calculated to be 2.5 and 2.1 kcal/mol, respectively, at the MP2 level. The full vibrational analyses of two structures show a red shift of about 30 cm{sup {minus}1} for the v{sub s} C-H stretching.
- Research Organization:
- Argonne National Lab., IL (United States); North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-31109-ENG-38; FG05-86ER45259
- OSTI ID:
- 10187953
- Report Number(s):
- ANL/CHM/PP--72141; ON: DE95001058; BR: KC0203010
- Country of Publication:
- United States
- Language:
- English
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