✦ LIBER ✦
Ab initio studies on clusters of polar molecules. stability of cyclic versus open-chain trimers of hydrogen fluoride
✍ Scribed by Alfred Karpfen; Anton Beyer; Peter Schuster
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 276 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Large-scale ab initio calculations ltavc been lxrfornted on cyclic and openchain trimers of ltydro~cn fluoride iacludin: p.utLl geometry optimization. The cyclic trimcr turned out to be more stdblc by = Z hcal/molc. llquilibrimn _ccometrics and hydropen bond energies are compared with corresponding quantities of(lll')z 2nd of the infinite chin (Lila),. * This work has been supported by the Austrian "Fends zur FZjrderung der wissenschaftlichen Forschung" , Project No. 3669.