Density functional Gaussian-type-orbital approach to theoretical study of nitric oxide dimers
Conference
·
OSTI ID:171906
- Univ. of New Orleans, LA (United States)
Structure and total energies of the cis NO dimer, the trans NO dimer, and the NO monomer were calculated by ab initio methods (UHF, UMP2, and MP3) and density functional theory methods (LSDA and BLYP) with different basis sets [from 3-21G* to 6-311++(3df,3pd)]. The system is especially hard to model because two NO molecules are weakly associated in a dimer that has very long N-N bond. The results obtained by different methods are compared and the necessity of correlational methods for studying these systems is discussed.
- OSTI ID:
- 171906
- Report Number(s):
- CONF-9411143-; TRN: 95:006706-0008
- 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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