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
收藏
页数：6
相关论文
共 50 条
  • [41] Gamma Strength Functions and Level Densities from 300 MeV Proton Scatttering at 0°
    von Neumann-Cosel, Peter
    Bassauer, Sergej
    Martin, Dirk
    PROCEEDINGS OF THE 14TH INTERNATIONAL SYMPOSIUM ON NUCLEI IN THE COSMOS (NIC2016), 2016,
  • [42] Variational method of energy level calculation in pyramidal quantum dots
    Nenashev, A. V.
    Dvurechenskii, A. V.
    JOURNAL OF APPLIED PHYSICS, 2020, 127 (15)
  • [43] Nuclear level densities and γ-ray strength functions of 180,181,182Ta
    Brits, C. P.
    Malatji, K. L.
    Wiedeking, M.
    Kheswa, B., V
    Goriely, S.
    Garrote, F. L. Bello
    Bleuel, D. L.
    Giacoppo, F.
    Gorgen, A.
    Guttormsen, M.
    Hadynska-Klek, K.
    Hagen, T. W.
    Hilaire, S.
    Ingeberg, V. W.
    Jia, H.
    Klintefjord, M.
    Larsen, A. C.
    Majola, S. N. T.
    Papka, P.
    Peru, S.
    Qi, B.
    Renstrom, I. T.
    Rose, S. J.
    Sahin, E.
    Siem, S.
    Tveten, G. M.
    Zeiser, F.
    PHYSICAL REVIEW C, 2019, 99 (05)
  • [44] Generalization of the Tavis-Cummings model for multi-level anharmonic systems: Insights on the second excitation manifold
    Campos-Gonzalez-Angulo, Jorge A.
    Yuen-Zhou, Joel
    JOURNAL OF CHEMICAL PHYSICS, 2022, 156 (19)
  • [45] A second-order multi-reference perturbation method for molecular vibrations
    Mizukami, Wataru
    Tew, David P.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (19)
  • [46] Boosting Self-interaction of Molecular Vibrations under Ultrastrong Coupling Condition
    Kadyan, Akhila
    Shaji, Anil
    George, Jino
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 12 (17) : 4313 - 4318
  • [47] Assignment and simplified Hamiltonian for molecular vibrations obtained by an improved diabatic correlation method
    Diaz, A.
    Jung, C.
    MOLECULAR PHYSICS, 2010, 108 (01) : 43 - 49
  • [48] Raman spectral calculation by vibrational coupled-cluster method in bosonic representation
    Banik, Subrata
    Ravichandran, Lalitha
    Prasad, M. Durga
    MOLECULAR PHYSICS, 2017, 115 (21-22) : 2755 - 2764
  • [49] Coupled-Channels Optical Calculation for Electron Scattering from Metastable Helium
    Wang Yuan-Cheng
    Zhou Ya-Jun
    Cheng Yong-Jun
    Ma Jia
    CHINESE PHYSICS LETTERS, 2009, 26 (08)
  • [50] Comparison of the coupled-channel calculation with the WKB method for α-decay fine structure
    Ni, Dongdong
    Ren, Zhongzhou
    8TH CHINA-JAPAN JOINT NUCLEAR PHYSICS SYMPOSIUM (CJJNPS2012), 2013, 1533 : 109 - 114
12345