用代数能量方法研究氢化物双原子分子的完全振动能谱和离解能

Studies on the full vibrational energy spectra and molecular dissociation energies of some hydride diatomic electronic states using algebraic energy method

本文用研究双原子分子振动能谱的新方法-代数方法(AM),研究了KH-X1Σ+,RbH-X1Σ+,DF-X1Σ+和DCl-X1Σ+等四个氢化物双原子分子的电子基态的振动光谱常数和振动能谱;用代数能量方法(AEM)研究了相应电子态的分子离解能。研究结果表明:使用实验获得的少数精确的振动能级[Eυ],由AM方法得到的振动能谱不仅能够重复这些电子态的已知实验能级,还能够得到用现代实验方法或精确的量子理论方法很难得到的所有高振动激发态的能级。由AEM方法能够得到比用文献发表的振动光谱常数计算获得的离解能值更准确的分子离解能。

The algebraic method (AM), a new method to study diatomic molecular vibrational energy spectra, is used to study the vibrational spectroscopic constants and the vibrational spectra of four electronic ground states of hydride diatomic molecules:KH-X()~1Σ^+,RbH-X()~1Σ^+,DF-X()~1Σ^+ and DCl-X()~1Σ^+ state. The dissociation energies (DE) of these states are studied using the algebraic energy method (AEM). The results show that AM can get accurate vibrational spectroscopic constants and accurate full vibrational energy spectrum {E_υ} from a limited accurate experimental vibrational energy subset ([E_υ]). The high-lying (AM) vibrational energies of these electronic states may be difficult to obtain using modern experimental methods or accurate quantum theoretical methods. The molecular dissociation energies obtained using the AEM have much better accuracy than those generated using literature vibrational constants.