✍ Scribed by Joanna Sadlej; Björn O. Roos
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A combined MP2 and DFT/B3LYP study of the HXeOH-H 2 O complex is presented. These computational methods have been used to extract information on the structural, energetical and vibrational properties of the complex. Additionally, we have applied anharmonic vibrational calculations based on the MP2-c
Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R,(X... H) and De(X...H) values are given, and in either case the complexes OC...HF and DC...HCl are more stable than the corresponding CO...HX complexes. The changes on electronic distribution on complex formation are
The method of localized charge distributions is used to analyze the difference in hydrogen-bond strength between H O иии HOH and H O иии HF in terms of 2 2 the competition between the electronic kinetic energy and the potential energy. The main source of the difference is a relatively larger decrea
The PCILO method was used for the study of the nine hydrogen bonded dimers formed by NH3, H20 and HF. According to our calculations the PCILO method reproduces well some properties of the hydrogen bond. The calculated energies and geometries are compared with available experimental data, ab initio a