The change in the dipole moment of the molecule H2S under the influence of the intermolecular forces on gas-liquid transition is examined. The observed anomalously large (more than 200-fold) increase in the absolute intensity of the fundamental stretching vibration band 谓str cannot be accounted ...
The change in the dipole moment of the molecule H2S under the influence of the intermolecular forces on gas-liquid transition is examined. The observed anomalously large (more than 200-fold) increase in the absolute intensity of the fundamental stretching vibration band nu(str) cannot be accounted...
for instance, plays a role in establishing side chain conformations and stability of secondary structures in peptides through inter- and intramolecular interactions19,20,21. The simplest SH-containing compound, hydrogen sulfide (H2S), acts as a biological signaling molecule22,23,24and as a supercond...
In the context of H2S gas detection, a positive Fermi energy can facilitate electron transfer from the H2S gas molecule to the material, resulting in an increase in electrical conductivity. This suggests that materials with a positive Fermi energy may exhibit enhanced sensitivity towards H2S gas ...
effective dipole moment operatorbank of spectral line parametersA bank of spectral line parameters of the principal isotopologue of the hydrogen sulfide molecule ((H2S)-S-32) is presented. The databank is based on the global simulation of line positions and intensities of this molecule within the...
The general pattern of properties for both molecules in their 3 A 2 and 1 A 2 excited states is more different due to a pronounced participation of the sulphur d-orbitals in these states of the H2S molecule.doi:10.1080/00268970802454786
dipole momentdipole polarisabilityCASPT2CCSD(T)2ND-ORDER PERTURBATION-THEORYGeometries, excitation energies, dipole moments and dipole polarisability tensor components of the ground and four lowest excited states 3 B 1, 1 B 1, 3 A 2, 1 A 2 of the H2O and H2S molecules were calculated at ...
The trans-HCSH isomer is the lowest-energy (43.69 kcal/mol or 1.90 eV) isomer next to thioformaldehyde, but the slightly higher cis-HCSH isomer has greater intensities for its brightest fundamental frequencies and a larger dipole moment making it potentially more likely to be observed. These ...
Our theoretical findings indicate that although H 2 O seems to be adsorbed in molecular form, the H 2 S molecule is fully dissociated during the adsorption process because of the weak bond between sulfur and hydrogen atoms of the molecule. Interestingly, the highest occupied molecular orbital鈥搇...
The databank is based on the global simulation of line positions and intensities of this molecule within the method of effective operators. Parameters of the global effective Hamiltonian and effective dipole moment operator were derived from their fitting to the line positions and intensities observed,...