Anharmonic force fields and thermodynamic functions using density functional theory
نویسندگان
چکیده
منابع مشابه
Anharmonic Force Fields and Thermodynamic Functions using Density Functional Theory
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force fields, vibrational anharmonicity and rotationvibration coupling constants, and thermodynamic functions beyond the RRHO (rigid rotorharmonic oscillator) approxima...
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In a previous contribution (Mol. Phys. 103, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic f...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2005
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268970512331339369