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http://earchive.tpu.ru/handle/11683/132834| Title: | HCl : Высокоточный ab initio потенциал и колебательный спектр |
| Other Titles: | HCl: High-precision ab initio potential and vibrational spectrum |
| Authors: | Линь Чэнь |
| metadata.dc.contributor.advisor: | Бехтерева, Елена Сергеевна |
| Keywords: | vibrational energy structure; ab initio calculations; potential energy surface; hamiltonian matrix; matrix truncation |
| Issue Date: | 2025 |
| Publisher: | Томский политехнический университет |
| Citation: | Линь Чэнь. HCl : Высокоточный ab initio потенциал и колебательный спектр / Линь Чэнь ; науч. рук. Е. С. Бехтерева // Перспективы развития фундаментальных наук. — Томск : Изд-во ТПУ, 2025. — Т. 1 : Физика. — С. 158-160. |
| Abstract: | High-accuracy ab initio calculations of the HCl potential energy surface (PES) were used to analyze its vibrational energy structure via truncated Hamiltonian matrices. Results show reliable energy levels only for low vibrational states (v ≤ 4), with errors exceeding 10⁵ cm⁻¹ for highly excited states. The limitations of matrix truncation, critical for polyatomic systems, highlight challenges in vibrational spectroscopy modeling |
| URI: | http://earchive.tpu.ru/handle/11683/132834 |
| Appears in Collections: | Материалы конференций |
Files in This Item:
| File | Size | Format | |
|---|---|---|---|
| conference_tpu-2025-C21_V1_p158-160.pdf | 758,6 kB | Adobe PDF | View/Open |
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