Nitrogen Dioxide Natural Bonding Orbital : 無料・フリー素材/写真
Nitrogen Dioxide Natural Bonding Orbital / ChiralJon
| ライセンス | クリエイティブ・コモンズ 表示 2.1 |
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| 説明 | Nitrogen dioxide (NO2) natural bonding orbital 7 (nitrogen atom α spin orbital occupancy 0.99; as expected no β spin here); there are 69 α and 69 β in total. Firefly 8.2.0 DFT UB3LYP 6-311+G(d) geometry (no imaginary frequencies), NBO 5.9 output and Jmol visualization. Total energy = -205.1429 a.u. (C2v point group symmetry). The bond order is between one and two (here calc. 1.75) and is an extensively delocalized molecule, O=N(+)-O(-)↔(-)O-N(+)=O, with N having an unpaired electron.NO2, a free radical, is generally seen as a reddish-brown gas (an atmospheric pollutant) and is an acidic oxide contributing to acid rain: 2NO2 + H2O → HNO2 + HNO3. It is in equilibrium with N2O4, where at lower temperatures N2O4 predominates. It can be produced in vehicle engines or lightning/electrostatic discharges (and via oxidation of NO). Catalytic converters reduce such emissions. |
| 撮影日 | 2018-11-16 17:56:55 |
| 撮影者 | ChiralJon |
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