Dipole polarizabilities of fluorinated hydrocarbons
Summary: Dipole polarizabilities of fluorinated C2 and C3 hydrocarbons have been studied using Coupled Cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) – in conjunction with three basis sets: Pol, Z3Pol and HyPol. All molecular geometries were optimized at the...
| Permalink: | http://skupnikatalog.nsk.hr/Record/nsk.NSK01000733122/Details |
|---|---|
| Matična publikacija: |
Croatica chemica acta 82 (2009), 1 ; str. 253-259 |
| Glavni autor: | Ehn, Ladislav (-) |
| Ostali autori: | Černušak, Ivan (-), Neogrady, Pavel |
| Vrsta građe: | Članak |
| Jezik: | eng |
| Predmet: | |
| Online pristup: |
Croatica Chemica Acta |
| LEADER | 01665caa a2200313 ir4500 | ||
|---|---|---|---|
| 001 | NSK01000733122 | ||
| 003 | HR-ZaNSK | ||
| 005 | 20130424103811.0 | ||
| 007 | ta | ||
| 008 | 100413s2009 ci ||| ||eng | ||
| 035 | |9 (HR-ZaNSK)735740 | ||
| 035 | |a (HR-ZaNSK)000733122 | ||
| 040 | |a HR-ZaNSK |b hrv |c HR-ZaNSK |e ppiak | ||
| 041 | 0 | |a eng |b hrv | |
| 042 | |a croatica | ||
| 080 | |a 54 |2 MRF 1998. | ||
| 100 | 1 | |a Ehn, Ladislav | |
| 245 | 1 | 0 | |a Dipole polarizabilities of fluorinated hydrocarbons / |c Ladislav Éhn, Ivan Černušák and Pavel Neogrády. |
| 300 | |b Ilustr. | ||
| 504 | |a Bibliografija: 39 jed | ||
| 504 | |a Sažetak | ||
| 520 | 8 | |a Summary: Dipole polarizabilities of fluorinated C2 and C3 hydrocarbons have been studied using Coupled Cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) – in conjunction with three basis sets: Pol, Z3Pol and HyPol. All molecular geometries were optimized at the MP2/aug-ccpVTZ level. We have found only small effects of electron correlation on electric properties in fluorinated species. The dipole polarizabilities increase slightly with the increasing fluorination of ethene and propene. For fluorinated ethenes Pol and Z3Pol basis sets give polarizabilities in very good agreement with the literature data | |
| 653 | 0 | |a Dipolna polarizabilnost |a Fluorirani ugljikovodici |a Coupled cluster teorija | |
| 700 | 1 | |a Černušak, Ivan | |
| 700 | 1 | |a Neogrady, Pavel | |
| 773 | 0 | |t Croatica chemica acta |x 0011-1643 |g 82 (2009), 1 ; str. 253-259 |w nsk.(HR-ZaNSK)000001621 | |
| 981 | |b B01/09 |p CRO | ||
| 998 | |a rado100413 |c vol2o130424 | ||
| 856 | 4 | 2 | |u http://hrcak.srce.hr/cca |y Croatica Chemica Acta |