Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+...

Iran is a country completely dependent on fossil fuel resources. In order to obtain a diversity of energy sources, it requires other resources, especially renewable energy. Utilization of wind energy appears to be one of the most efficient ways of achieving sustainable development. The quantification of wind potential is a pivotal and essential initial step while developing strategies for the de...

The energy minimization of a small molecule alone does not automatically stop at a local minimum of the potential energy surface of the molecule if the minimum is shallow, thus leading to folding of the molecule and consequently hampering the generation of the bound conformation of a guest in the absence of its host. This questions the practicality of virtual screening methods that use conforma...

We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic structure calculations employing large atom-centered Gaussian basis sets and a small set of midbond functions at the dimer’s center of mass. The surface is intended to describe accurately the bound and quasibound states of the dimers (H2)2, (D2)2, and H2–D2 that correlate with H2 or D2 ...

We present full six-dimensional calculations of the bound states of the HF dimer for total angular momentum J50,1 and of the quasibound states for J50 that correspond with vibrational excitation of one of the HF monomers, either the donor or the acceptor in the hydrogen bond. Transition frequencies and rotational constants were calculated for all four molecular symmetry blocks. A contracted dis...

A detailed analysis of the He–NHsSd van der Waals complex is presented. We discuss ab initio calculations of the potential energy surface and fitting procedures with relevance to cold collisions, and we present accurate calculations of bound energy levels of the triatomic complex as well as collisional properties of NH molecules in a buffer gas of He. The influence of the external magnetic fiel...

The energetics of base pairs in B-DNA in solution has been estimated via recently reported versions of some empirical potential energy functions, namely, AMBER, CHARMM, GROMOS, and OPLS used commonly in biomolecular simulations. The electrostatic component of the interaction energy between bases involved in Watson-Crick pairing in B-DNA in aqueous environment, evaluated via the finite differenc...

The potential energy surfaces of the neutral and anionic thymine-water complexes are investigated using high-level ab initio calculations. Both dipole-bound (DB) and valence-bound (VB) anionic forms are considered. Four minima and three first-order stationary points are located, and binding energies are computed. All minima, for both anions, are found to be vertically and adiabatically stable. ...

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the main objective of an ecosystem sustainable management is to preserve itscapacity to respond and adapt to current disturbances and/or future changes, and maintain theprovision of environmental goods and services. two very important properties linked to thisobjective are the ecosystem resilience and resistance to disturbance factors. the objective ofthis paper is to recommend conceptual modif...