Exploring surface landscapes with molecules: rotationally induced diffraction of H2 on LiF(001) under fast grazing incidence conditions

6D quantum mechanical study of H2 diffraction from LiF(001) as a function of the initial rovibrational state and incidence direction.

A quantum-rovibrational-state-selected study of the proton-transfer reaction H2+(X2Σ+g: v+ = 1–3; N+ = 0–3) + Ne → NeH+ + H using the pulsed field ionization-photoion method: observation of the rotational effect near the reaction threshold

The integral cross sections for the H2+(v+ = 1–3; N+ = 0–3) + Ne → NeH+ + H reaction have been measured in the collision energy range of 0.05–2.00 eV for comparison of recent quantum dynamic predictions.

Isotopic and quantum-rovibrational-state effects for the ion–molecule reaction in the collision energy range of 0.03–10.00 eV

The quantum-rotational- and vibrational-state effects on the chemical reactivity of H2O+ ion toward HD have been examined in detail in a wide kinetic energy range of 0.03–10.00 eV.

A quantum-rovibrational-state-selected study of the reaction in the collision energy range of 0.05–10.00 eV: translational, rotational, and vibrational energy effects

We report detailed integral cross sections and ab initio quantum calculations for the state-selected ion–molecule reaction .

ACCURATE ROVIBRATIONAL STATE ENERGIES OF BOSONIC VAN DER WAAL DIMERS

Over the past few decades many new and improved techniques have been developed to calculate ground and excited states of atomic clusters with varying degrees of accuracy. Together with progressively enhanced computer capabilities and the development of sophisticated techniques, the accuracy of results obtained from ab initio methods are closely approximating machine precision. In this paper, we use the finite difference method, whose precision is only governed by the machine precision, together with an optimization criterion to calculate the spectrum of two-body van der Waal clusters. This method is also shown to be robust enough to calculate energies close to the unbinding transition.