Published 2003
| Version v1
Miscellaneous
Ab initio density functional theory study of CF2HCl and its isotopic species
Creators
- 1. Molecular Biophysics Department, German Cancer Research Centre, Im Neueunheimer Feld 280, D-69120 Heidelberg (Germany)
- 2. National Institute of Research and Development of Isotopic and Molecular Technologies, Str. Donath, No. 71-103, P.O. Box 700, Cluj-Napoca (Romania)
Description
The geometrical parameters, permanent dipole moments and harmonic vibrational frequencies of CF2HCl (Freon22) and its isotopic species (D and 13C) has been calculated in four different basis sets (cc-pVDZ, cc-pVTZ, aug-cc-pVDZ and aug-cc-pVTZ) at the density functional theory (DFT) method using B3LYP and B3PW91 exchange-correlation functionals. The results are compared with the experimental values. The calculated values are found to be in good agreement with the available experimental data. Explanations are offered for discrepancies. This confirms the accuracy of the ab initio DFT study in the geometry structure calculation. (author)
Availability note (English)
Available from author(s) or National Institute for Research and Development of Isotopic and Molecular Technologies, PO Box 700, RO-3400 Cluj - Napoca 5 (RO)Additional details
Identifiers
Publishing Information
- Publisher
- ROPRINT Cluj - Napoca
- Imprint Place
- Cluj - Napoca (Romania)
- Imprint Title
- The 3-rd Conference on Isotopic and Molecular Processes. Abstracts
- Imprint Pagination
- 181 p.
- Journal Page Range
- p. 133
Conference
- Title
- 3. conference on isotopic and molecular processes
- Acronym
- PIM 2003
- Dates
- 25-27 Sep 2003
- Place
- Cluj - Napoca (Romania)
INIS
- Country of Publication
- Romania
- Country of Input or Organization
- Romania
- INIS RN
- 34085314
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S99: GENERAL AND MISCELLANEOUS;
- Resource subtype / Literary indicator
- Conference, Non-conventional Literature
- Descriptors DEI
- CARBON 13; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DEUTERIUM COMPOUNDS; DIPOLE MOMENTS; FREONS; FUNCTIONALS; HARMONICS; VIBRATIONAL STATES
- Descriptors DEC
- CALCULATION METHODS; CARBON ISOTOPES; ENERGY LEVELS; EVEN-ODD NUCLEI; EXCITED STATES; FUNCTIONS; HALOGENATED ALIPHATIC HYDROCARBONS; HYDROGEN COMPOUNDS; ISOTOPES; LIGHT NUCLEI; NUCLEI; ORGANIC COMPOUNDS; ORGANIC HALOGEN COMPOUNDS; OSCILLATIONS; STABLE ISOTOPES; VARIATIONAL METHODS
Optional Information
- Notes
- Short communication