Converged quantum calculations of HO2 bound states and resonances for J=6 and 10

被引：19

作者：

Zhang, H ^{[1
]}

Smith, SC ^{[1
]}

机构：

[1] Univ Queensland, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 20期

关键词：

D O I：

10.1063/1.1711811

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：

Bound and resonance states of HO2 are calculated quantum mechanically using both the Lanczos homogeneous filter diagonalization method and the real Chebyshev filter diagonalization method for nonzero total angular momentum J=6 and 10, using a parallel computing strategy. For bound states, agreement between the two methods is quite satisfactory; for resonances, while the energies are in good agreement, the widths are in general agreement. The quantum nonzero-J specific unimolecular dissociation rates for HO2 are also calculated. (C) 2004 American Institute of Physics.

引用

页码：9583 / 9593

页数：11

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