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Ab initio study of the hydrogen-bonded complexes H2X⋯HY (X = O, S, Se: Y = F, Cl, Br)

✍ Scribed by Alan Hinchliffe

Book ID
119116237
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
299 KB
Volume
106
Category
Article
ISSN
0166-1280

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An ab initio study on HXC(double bond)O
An ab initio study on HXC(double bond)O … HY molecular complexes (X, Y = F, Cl)
✍ Andrzej Nowek; Jerzy Leszczyński 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 440 KB 👁 1 views

Post-Hartree-Fock calculations were carried out to predict the stabilities and properties of four HClCO ... HC1, HClCO ... HF, HFCO ... HCl, and HFCO ... HF molecular complexes. Full geometry optimizations and vibrational frequency calculations were performed for all systems using standard 6-311~(d,