We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H(+) and H2 molecules. A preliminary study of the reactivity of N2H(+) with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H(+)-H2 PES is obtained from electronic structure calculations using the cou...

The simple structures formed by charged particles confined in a harmonic potential have been investigated and the configurations of minimum potential energy were identified. For fewer than 12 particles these form polyhedrons centered on the origin. For structures with 13-22 particles one sits in the middle, for 23-26 particles two are in the interior, etc., until a third shell starts forming at...

The hydrogen-bond network formed from a crystalline solution of ferroelectric RbH2PO4 and antiferroelectric NH4H2PO4 demonstrates glassy behavior, with proton tunneling the dominant mechanism for relaxation at low temperature. We characterize the dielectric response over seven decades of frequency and quantitatively fit the long-time relaxation by directly measuring the local potential energy l...

ProFlex calculates a hydrogen-bond dilution profile (1). To calculate the profile, the protein’s hydrogen bonds are broken one by one, from weakest to strongest (according to the potential energy formula described below), and the constraint counting algorithm is run after each bond is broken. This simulates incremental thermal denaturation of the structure, as the calculated temperature rises a...

This paper presents a temperature compensation voltage controlled oscillator (VCO) based on Cross-Coupled pair and Colpitts structures which is suitable for military fields. Also, two inductors have been used for increasing the negative conductance. By using this method, start-up condition has been improved. Two varactors and a simple capacitor bank are applied for covering a wide tunning range...

in this paper, the effect of size on melting temperature of metallic nanoparticles (au, pb and bi) is theoretically simulated and explained. in this regard, the cause of difference in various experimental data is introduced, which is the difference between nanoparticles’ grain gaussian distribution. this volume-depended model with the help of the gaussian distribution can describe the relation ...

Through the study of the C3(X1Σg (+)) (1)Σg (+)) + He((1)S) astrophysical relevant system using standard (CCSD(T)) and explicitly correlated (CCSD(T)-F12) coupled cluster approaches, we show that the CCSD(T)-F12/aug-cc-pVTZ level represents a good compromise between accuracy and low computational cost for the generation of multi-dimensional potential energy surfaces (PESs) over both intra- and ...

introduction today, with the increasing population and the need for strategic and industrial crops the farmers are simulated to grow these kinds of crops. thus, this subject has now been caused the inappropriate use of land and natural resources. on the other hand, the natural environment resources have limited the ability to use its resources and the climate change intensifies this limit abili...

   In This paper, the effect of size on melting temperature of metallic nanoparticles (Au, Pb and Bi) is theoretically simulated and explained. In this regard, the cause of difference in various experimental data is introduced, which is the difference between nanoparticles’ grain Gaussian distribution. This volume-depended model with the help of the Gaussian distribution can descri...