High level predictions on the potential energy hypersurface of the nitric oxide dimer
Conference
·
OSTI ID:171903
- Jackson State Univ., MS (United States)
The potential energy hypersurface of the NO dimer is investigated at the SCF and MP2 levels of theory using three spit-valence basis sets: 6-31G(d), 6-311G(2d), 6-311G(3df). Seven minimum energy conformers are identified. Their molecular structures, energetics, and harmonic vibrational frequencies are discussed and compared to available experimental data.
- OSTI ID:
- 171903
- Report Number(s):
- CONF-9411143-; TRN: 95:006706-0005
- Resource Relation:
- Conference: 3. conference on current trends in computational chemistry, Vicksburg, MS (United States), 11-12 Nov 1994; Other Information: PBD: 1994; Related Information: Is Part Of Third conference on current trends in computational chemistry; PB: 165 p.
- Country of Publication:
- United States
- Language:
- English
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