H2-N2O複合体の新しい6次元ポテンシャルエネルギー面と断熱妨害回転子近似による解析
This computational study presents a six-dimensional ab initio potential energy surface (PES) for the H2-N2O van der Waals complex, incorporating the symmetric and asymmetric vibrational coordinates of N2O. Calculations were performed at the coupled-cluster level with noniterative triple excitations using an augmented quadruple-zeta basis set supplemented with midpoint bond functions. Four-dimensional intermolecular PESs were derived by fitting vibrationally averaged interaction energies for the ground and first excited vibrational states of N2O to a Morse/long-range analytical form. Fixing long-range parameters at theoretical values reduced numerical noise in the ab initio data. Applying the adiabatic hindered-rotor approximation, two-dimensional PESs were generated for various hydrogen isotopomers. Band-origin shifts computed from both 4D and angle-averaged 2D PESs showed mutual consistency and agreement with experimental data. Predicted infrared transition frequencies for para-H2-N2O and ortho-D2-N2O also matched observed spectra.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/23883032