نتایج جستجو برای: potential energy morse function ab initio
تعداد نتایج: 2726148 فیلتر نتایج به سال:
We present a theoretical study on the potential energy surface and vibrational bound states of the E electronic excited state of the HeI(2) van der Waals system. The interaction energies are computed using accurate ab initio methods and large basis sets. Relativistic small-core effective core potentials in conjunction with a quintuple-zeta quality basis set are employed for the heavy iodine ato...
Studies of 6He beta decay along with tritium can play an important role in testing ab initio nuclear wave-function calculations and may allow for fixing low-energy constants in effective-field theories. Here, we present an improved determination of the 6He half-life to a relative precision of 3×10(-4). Our value of 806.89±0.11(stat)(-0.19syst)(+0.23) ms resolves a major discrepancy between pre...
We report here theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of NH3. For selected bands, we have further made detailed simulations of the rotational structure. The calculations are carried out by means of recently developed computational procedures for describing the nuclear motion and are based on a highlevel ab initio pot...
A study of the effect of anharmonicities and large amplitude vibrations on the thermodynamic properties of the water dimer is presented. Different vibrational models have been constructed using ab initio data obtained at the MP2(Full)/6-311++G(2d,2p) level. In particular, we present the first complete analysis of the rotation of the hydrogen donor monomer around the O‚‚‚O axis. The potential ba...
The benzene-benzene (Bz-Bz) interaction is present in several chemical systems and it is known to be crucial in understanding the specificity of important biological phenomena. In this work, we propose a novel Bz-Bz analytical potential energy surface which is fine-tuned on accurate ab initio calculations in order to improve its reliability. Once the Bz-Bz interaction is modeled, an analytical ...
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