The scattering by the central field is calculated with partial wave expansion technique, while the scattering by the electric dipole potential is calculated by using the first Born approximation for a rotating dipole model with experimental values of the dipole moments of H 2 S and PH 3 . The ...
Does H2S have a dipole moment?Hydrogen Sulfide:Hydrogen sulfide is also known by its chemical formula, H2S. It is a colorless gas that is toxic and highly flammable, as well as smelling like rotten eggs. It was discovered in 1777 by Carl Wilhelm Scheele....
The far-IR spectrum of H2S-H2S at temperatureT= 0.37 K, which is the temperature of He droplets in the molecular beam, is shown in Fig.2. It is calculated with the Lanczos-based recursive residue generator method45,46and the six-dimensional (6D) dipole function described in the Methods s...
The electric dipole, quadrupole and octopole moments of these molecules are computed at the predicted equilibrium geometries. The calculated geometries and ... RJ Doerksen,AJ Thakkar,T Koga,... - 《Journal of Molecular Structure Theochem》 被引量: 40发表: 1999年 Theoretical study on H eliminatio...
The result of the analysis showed that S_Ni@GP_PEDOT@H2S system recorded least dipole moment, with a value of 3.71. Further interaction with other heteroatoms (N and P) showed higher values; 6.99 and 5.00 for N_Ni@GP_PEDOT@H2S and P_Ni@GP_PEDOT@H2S respectively, which was in range ...
Moreover, it underscores the intrinsic correlation between the electric dipole moment and surface-molecule interaction of the catalyst.ACS Applied Materials & InterfacesXudong LiuJiaqi LongYingxue FuLin WuHao ChenXiaofeng XieZhujiang WangJun WuKaisong XiangHui Liu...
gases. In overall, the order of strength of interaction of these gases with the nanocluster is as follows: SO2 ( E ad=17.6kcal/mol)>H2S ( E ad=14.0kcal/mol)>COS ( E ad=8.4kcal/mol)>CS2 ( E ad=4.5kcal/mol). This indicates that by increasing the electric dipole moment, the ad...
The nonadditive contributions to the interaction energies are obtained using the 4-31G basis sets which tend to overestimate the dipole moments of the H 2 S and H 2 O molecules. Thus possibly too large interactions, including upper-limit values for the nonadditive three-body contributions, were...
The increase in the absolute intensity of the 谓str band is associated with abnormally small first derivatives of the dipole moment of the gas-phase molecule. The effect of the intermolecular forces on the dipole moment is compared to that for the H2O molecule.Sh. Sh. Nabiev...
More specifically, binding energies, natural bond orbital charge transfer, dipole moment, molecular electrostatic potential, frontier molecular orbitals, density of states, and global indices of activities are calculated to deeply understand the impacts of the aforementioned molecules on the electronic and ...