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Titolo:
Equilibrium structure and fundamental frequencies of allene
Autore:
Auer, AA; Gauss, J;
Indirizzi:
Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany Univ Mainz Mainz Germany D-55099 Inst Phys Chem, D-55099 Mainz, Germany
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 15, volume: 3, anno: 2001,
pagine: 3001 - 3005
SICI:
1463-9076(2001)3:15<3001:ESAFFO>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
CORRELATED MOLECULAR CALCULATIONS; ANALYTIC 2ND DERIVATIVES; GAUSSIAN-BASIS SETS; AB-INITIO THEORY; ISOTOPIC-SUBSTITUTION; HARTREE-FOCK; FORCE-FIELD; MANY-BODY; PERTURBATION; CONSTANTS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
52
Recensione:
Indirizzi per estratti:
Indirizzo: Auer, AA Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany Univ Mainz Mainz Germany D-55099 s Chem, D-55099 Mainz, Germany
Citazione:
A.A. Auer e J. Gauss, "Equilibrium structure and fundamental frequencies of allene", PHYS CHEM P, 3(15), 2001, pp. 3001-3005

Abstract

The r(e) structure of allene is revised on the basis of high-level quantumchemical calculations (CCSD(T)/cc-pVQZ and CCSD(T)/cc-pCVQZ) as well as via analysis of experimental rotational constants for C3H4, C3D4 and H2C3D2 employing vibrational corrections obtained from quantum chemical calculations (SDQ-MBPT(4)/cc-pVTZ). For the equilibrium geometry a least-squares fit to the corrected rotational constants yields r(C-H)=1.081 Angstrom, r(C-C)=1.307 Angstrom, alpha (HCH)=118.35 degrees in satisfactory agreement with a previous, though less precise r(e) structure based on gas-phase electron diffraction data. In addition, computed harmonic and fundamental frequencies are reported and compared to experimental values.

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Documento generato il 14/07/20 alle ore 09:53:59