Saved in:
| Main Author: | |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.01573 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915911356645376 |
|---|---|
| author | Sitnitsky, A. E. |
| author_facet | Sitnitsky, A. E. |
| contents | The Weiner's theory (WT) is developed on the basis of the exactly solvable Schrödinger equation with trigonometric double-well potential (TDWP). The symmetric case of TDWP is considered. This modified version of WT (mWT) enables one to eliminate some severe approximations of the original Weiner's approach and to obtain more accurate results. An analytic formula is derived which provides the calculation of the proton transfer rate with the help of elements implemented in {\sl {Mathematica}}. We exemplify the application of mWT by calculating the proton transfer rate constant in the hydrogen bond of the proton-bound ammonia dimer cation ${\rm{N_2H_7^{+}}}$ (${\rm{H_3N\cdot\cdot\cdot H^{+} \cdot\cdot\cdot NH_3}}$). The parameters of the model for this object are extracted from available literature data on IR spectroscopy and quantum chemical calculations. The approach yields the transition from the Arrhenius-like exponential temperature dependence characteristic of thermal activation to that of quantum tunneling. Besides it is well suited for describing the phenomenon of vibrationally enhanced tunnelling. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_01573 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Weiner's theory for exactly solvable Schrödinger equation with symmetric double well potential Sitnitsky, A. E. Chemical Physics Materials Science The Weiner's theory (WT) is developed on the basis of the exactly solvable Schrödinger equation with trigonometric double-well potential (TDWP). The symmetric case of TDWP is considered. This modified version of WT (mWT) enables one to eliminate some severe approximations of the original Weiner's approach and to obtain more accurate results. An analytic formula is derived which provides the calculation of the proton transfer rate with the help of elements implemented in {\sl {Mathematica}}. We exemplify the application of mWT by calculating the proton transfer rate constant in the hydrogen bond of the proton-bound ammonia dimer cation ${\rm{N_2H_7^{+}}}$ (${\rm{H_3N\cdot\cdot\cdot H^{+} \cdot\cdot\cdot NH_3}}$). The parameters of the model for this object are extracted from available literature data on IR spectroscopy and quantum chemical calculations. The approach yields the transition from the Arrhenius-like exponential temperature dependence characteristic of thermal activation to that of quantum tunneling. Besides it is well suited for describing the phenomenon of vibrationally enhanced tunnelling. |
| title | Weiner's theory for exactly solvable Schrödinger equation with symmetric double well potential |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2603.01573 |