HCl : Высокоточный ab initio потенциал и колебательный спектр

HCl : Высокоточный ab initio потенциал и колебательный спектр

Bibliographic Details
Parent link:	Перспективы развития фундаментальных наук=Prospects of Fundamental Sciences Development: сборник научных трудов XХII Международной конференции студентов, аспирантов и молодых ученых, г. Томск, 22-25 апреля 2025/ Национальный исследовательский Томский политехнический университет ; под ред. И. А. Курзиной [и др.].— .— Томск: Изд-во ТПУ Т. 1 : Физика.— 2025.— С. 158-160
Main Author:	Линь Чэнь
Other Authors:	Бехтерева Е. С. Елена Сергеевна (727)
Summary:	Заглавие с экрана 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 Текстовый файл
Language:	Russian
Published:	2025
Subjects:	труды учёных ТПУ электронный ресурс vibrational energy structure ab initio calculations potential energy surface hamiltonian matrix matrix truncation
Online Access:	http://earchive.tpu.ru/handle/11683/132834
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=682403

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