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首页> 外文期刊>The Journal of Chemical Physics >Extending the vibrational self-consistent method: Using a partially separable wave function for calculating anharmonic vibrational states of polyatomic molecules
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Extending the vibrational self-consistent method: Using a partially separable wave function for calculating anharmonic vibrational states of polyatomic molecules

机译：扩展振动自洽方法：使用部分可分离波函数计算多原子分子的非谐振动态

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摘要

A new method for the treatment of correlation effects between modes in vibrational self-consistent-field (VSCF) calculations is introduced. It is based upon using a partially separable form for the wave function. As a result, some of the modes are treated as mutually fully correlated, while the rest are separable. The modes which are explicitly coupled together in the calculation are chosen on physical grounds. Trial calculations are performed upon H2O, H3O+, and CH3NH2 and indicate that the method performs well. The agreement with experiment for the explicitly coupled modes is improved when compared to both the vibrational self-consistent-field method and its correlation-corrected extension. When interfaced with an electronic structure code this method opens the way for the accurate first-principles prediction of vibrational frequencies of strongly coupled modes. If only a few modes are mutually strongly coupled, the method has a very favorable scaling with system size, as does VSCF itself. (C) 2001 American Institute of Physics. [References: 26]
机译：介绍了一种处理振动自洽场（VSCF）计算中各模式之间相关效应的新方法。它基于对波函数使用部分可分离的形式。结果，某些模式被视为相互完全相关，而其余模式是可分离的。在计算中明确耦合在一起的模式是根据实际情况选择的。对H2O，H3O +和CH3NH2进行了试验计算，表明该方法效果良好。与振动自洽场方法及其相关校正扩展相比，显式耦合模式与实验的一致性得到改善。当与电子结构代码对接时，该方法为准确预测强耦合模式振动频率的第一原理开辟了道路。如果只有少数几个模式相互强耦合，则该方法对系统大小的缩放非常有利，VSCF本身也是如此。 （C）2001美国物理研究所。 [参考：26]

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