This aspect was explored using the visual dynamic simulation (VMD) software package 1.9.446 which is available at https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD. Moreover, the study extended its scope to encompass UV excitation analysis, molecular thermodynamics, ...
On a partially nickel-promoted (101¯0) surface, the dissociation of molecular hydrogen to form a surface SH group and a MoH or NiH species is an endothermic process, and requires higher energy than on an unpromoted (101¯0) Mo-edge surface. On a fully promoted (101¯0) Ni-edge,...
Extensive comparison is made with the other AH2 systems PH2, NH2 and H2O+ and trends with respect to geometry, vertical excitation and ionization energies as well as vibrational structure are pointed out; for this purpose the 2 B 2 potential energy curve of PH2 has also been calculated.\n...
After geometry optimization, the energy of the structure was obtained. The following equation was utilized to compute the adsorption energy (Ea) of gas molecules on SnP3 substrates: 𝐸𝑎=𝐸𝑔𝑎𝑠/𝑠𝑢𝑏−𝐸𝑔𝑎𝑠−𝐸𝑠𝑢𝑏Ea=Egas/sub−Egas−Esub (1) where...