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CH4-O2, NH3-O2, H2O-O2 and HF-O2 triplet complexes. Ab initio studies and comparisons. From van der Waals to hydrogen bonding
Computational and Theoretical Chemistry ( IF 3.0 ) Pub Date : 2020-04-27 , DOI: 10.1016/j.comptc.2020.112834
Friedrich Grein

Using coupled cluster singles, doubles and perturbative triples CCSD(T) methods with augmented correlation consistent basis sets up to the 5Z level, dissociation energies and structural parameters were obtained for CH4-O2, NH3-O2, H2O-O2 and HF-O2 triplet complexes. Most stable for CH4-O2 is a structure with three hydrogens facing O2 in T-shape (dissociation energy De=168 cm-1), for NH3-O2 a structure with two hydrogens facing O2 in X shape (De=196 cm-1), and for H2O-O2 (De=222 cm-1) and HF-O2 (De=301 cm-1) a hydrogen bonded structure. Energies, geometries, vibrational frequencies, infrared intensities and dipole/quadrupole moments of the four complexes were compared. While such properties change gradually from CH4-O2 to H2O-O2, they are much more pronounced for HF-O2. The transition from van der Waals to hydrogen bonding was followed. There are significant changes in the O2 frequencies for hydrogen-bonded structures. Due to increased vibrational intensities such complexes may contribute to the greenhouse effect.



中文翻译:

CH 4 -O 2,NH 3 -O 2,H 2 O-O 2和HF-O 2三重态络合物。从头算起研究和比较。从范德华斯到氢键

使用耦合的单,双和扰动三重耦合CCSD(T)方法,将相关一致性基础设置提高到5Z级,获得CH 4 -O 2,NH 3 -O 2,H 2 O-O 2的解离能和结构参数和HF-O 2三重态络合物。对于CH 4 -O 2最稳定的是三个氢以T形面向O 2的结构(解离能D e = 168 cm -1),对于NH 3 -O 2是两个氢的X形面向O 2的结构。 (De = 196 cm -1),对于H 2 O-O 2(D e = 222 cm -1)和HF-O 2(D e = 301 cm -1),为氢键结构。比较了这四个配合物的能量,几何形状,振动频率,红外强度和偶极/四极矩。尽管这种性质从CH 4 -O 2逐渐变为H 2 O-O 2,但对于HF-O 2则更为明显。随后进行了从范德华斯到氢键的转变。O 2有重大变化氢键结构的频率。由于增加的振动强度,此类配合物可能有助于温室效应。

更新日期:2020-04-27
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