## Abstract A finite‐field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polariz
ChemInform Abstract: The Calculation of Thermodynamic Properties of Molecules
✍ Scribed by Veronique van Speybroeck; Rafiqul Gani; Robert Johan Meier
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 15 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Review: 83 refs.
📜 SIMILAR VOLUMES
## Abstract A test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density‐functional theory (DFT) and __ab initio__ calculations. All the calculated data were modified using a three‐parameter calibration equation and the least‐squares
## Abstract Single crystals of 5‐(4‐chlorophenyl)‐2,2‐dimethyl‐3‐(1,2,4‐triazol‐1‐ylmethyl)‐pentom‐3‐ol (tebuconazole) were obtained in toluene. The single‐crystal X‐ray diffraction studies showed that it crystallized in the monoclinic system, with space group __P__2(1)__/c__ and crystal parameter