Calculation of level densities of coupled anharmonic molecular vibrations

被引：0

作者：

Zhang, Rui ^{[1
,2
]}

Hansen, Klavs ^{[3
]}

Niman, John W. ^{[4
]}

Ferrari, Piero ^{[5
]}

Iida, Shimpei ^{[6
]}

Shiromaru, Haruo ^{[6
]}

机构：

[1] Tianjin Univ, Sch Sci, 92 Weijin Rd, Tianjin 300072, Peoples R China

[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[3] Tianjin Univ, Ctr Joint Quantum Studies, Sch Sci, Dept Phys, 92 Weijin Rd, Tianjin 300072, Peoples R China

[4] Univ Southern Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA

[5] Radboud Univ Nijmegen, Inst Mol & Mat, HFML FELIX, Nijmegen, Netherlands

[6] Tokyo Metropolitan Univ, Dept Phys, Hachioji, Tokyo 1920397, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 844卷

基金：

美国国家科学基金会;

关键词：

Thermal properties; Level densities; Densities of states; Unimolecular reactions; STATES; SUMS;

D O I：

10.1016/j.cplett.2024.141259

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a method to calculate molecular vibrational densities of states (level densities) with anharmonic vibrations, crucial in many cases for describing thermal properties of molecular species. Coupling of modes is fully implemented and the method eliminates the severe numerical artefacts associated with the commonly used limitation to the second order expansion in quantum numbers with their negative coupling constants. The method proceeds by calculating the canonical partition function perturbatively and applying the inverse Laplace transform. C-7(-) is used as a case study.

引用

页数：6

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