Quantum studies of the vibrations in H3O2- and D3O2-.
Quantum studies of the vibrations in H3O2- and D3O2-.
复制标题
H3O2- 和 D3O2- 振动的量子研究。
DOI：
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发表时间：
2005
影响因子：
4.4
通讯作者：
J. Bowman
中科院分区：
文献类型：
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作者：
A. McCoy;Xinchuan Huang;S. Carter;J. Bowman
H_3O_2-和D_3O_2-的振动进行了研究，使用扩散蒙特卡罗（DMC）和振动组态相互作用的方法，在程序MULTIMODE中实现。这些研究使用Huang等人[ J. Am. 126，5042（2004）]。本工作的重点是振动基态和基本发生在100和3700厘米（-1）之间。在大多数情况下，由这两种方法计算的基频之间获得了很好的一致性。这证明了这两种方法处理这个非常非谐系统的能力。基于MULTIMODE和DMC处理的结果，研究了H3 O2-和D3 O2-的耦合程度和性质。
The vibrations of H3O2- and D3O2- are investigated using diffusion Monte Carlo (DMC) and vibrational configuration-interaction approaches, as implemented in the program MULTIMODE. These studies use the potential surface recently developed by Huang et al. [ J. Am. Chem. Soc. 126, 5042 (2004)]. The focus of this work is on the vibrational ground state and fundamentals which occur between 100 and 3700 cm(-1). In most cases, excellent agreement is obtained between the fundamental frequencies calculated by the two approaches. This serves to demonstrate the power of both methods for treating this very anharmonic system. Based on the results of the MULTIMODE and DMC treatments, the extent and nature of the couplings in H3O2- and D3O2- are investigated.