# A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment.
> 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


## Abstract

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.

## Bibliographic

- **Authors**: Wang L, Xie D, Le Roy RJ, Roy PN
- **Journal**: J Chem Phys
- **Year**: 2013 (2013-07-21)
- **PMID**: [23883032](https://pubmed.ncbi.nlm.nih.gov/23883032/)
- **DOI**: [10.1063/1.4813527](https://doi.org/10.1063/1.4813527)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

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).

## Safety notes

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:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 23883032. https://h2-papers.org/en/papers/23883032
> **Source**: PubMed PMID [23883032](https://pubmed.ncbi.nlm.nih.gov/23883032/)