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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum calculation of ro-vibrational states: Methodology and DOCl application results
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Quantum calculation of ro-vibrational states: Methodology and DOCl application results

机译：反振态的量子计算：方法和DOCI应用结果

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摘要

An improved Lanczos eigenvalue analysis method has been developed to compute the bound ro-vibrational states for the DOCl system at a total angular momentum of J = 0 and J = 30. In this method, the error norm is used to identify all the true eigenvalues, using the Lanczos algorithm without re-orthogonalization. For ro-vibrational spectroscopy calculations, the comparisons among experimental results, the exact quantum mechanical calculations, and the widely used approximate adiabatic rotation method have been made for J = 30. For J = 0, the density of states (DOS) in both the bound and unimolecular dissociation regime have been computed, whereas for the J = 30 case, only the DOS in the lower portion of the bound spectrum has been reported, because of substantial computational tasks.
机译：已经开发了一种改进的Lanczos特征值分析方法来计算DOCl系统在J = 0和J = 30的总角动量下的束缚振动状态。在该方法中，误差范数用于识别所有真实特征值，使用Lanczos算法而无需重新正交化。对于旋转振动光谱计算，对J = 30进行了实验结果之间的比较，精确的量子力学计算以及广泛使用的近似绝热旋转方法。对于J = 0，两种情况下的状态密度（DOS）已经计算出结合和单分子解离体系，而对于J = 30的情况，由于大量的计算任务，仅报道了结合光谱下部的DOS。

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