Structures of C5
| Autor: | Gary V. Pfeiffer, D.W. Ewing |
|---|---|
| Rok vydání: | 1987 |
| Předmět: |
Condensed matter physics
Spin states Basis (linear algebra) Electronic correlation Chemistry General Physics and Astronomy Electronic structure Polarization (waves) Molecular physics Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Physics::Atomic Physics Physical and Theoretical Chemistry Perturbation theory Cis–trans isomerism |
| Zdroj: | Chemical Physics Letters. 134:413-417 |
| ISSN: | 0009-2614 |
| Popis: | Various geometric isomers of C 5 have been studied via ab initio calculations in order to determine the equilibrium structure. Hartree-Fock calculations were performed using both double-zeta and double-zeta plus polarization basis sets. Electron correlation was included via second-order Mriller-Plesset perturbation theory. It is concluded that C 5 is linear, in agreement with recent laser vaporization studies. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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