High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn Approximations
نویسندگان
چکیده
منابع مشابه
High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations.
Accurate quantum mechanical (QM) vibrational-rotational partition functions for HOOD, D(2)O(2), H(18)OOH, H(2)(18)O(2), D(18)OOH, and H(18)OOD are determined using a realistic potential energy surface for temperatures ranging from 300 to 2400 K by using the TT-FPI-ESPE path-integral Monte Carlo method. These data, together with our prior results for H(2)O(2), provide benchmarks for testing appr...
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15 صفحه اولGeneralized quantum potentials
We first recall that the system of fluid mechanics equations (Euler and continuity) that describes a fluid in irrotational motion subjected to a generalized quantum potential (depending on a constant which may be different from the standard quantum constant h̄) is equivalent to a generalized Schrödinger equation for a ‘wavefunction’ whose modulus squared yields the fluid density. Then we show th...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2006
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp061275p