Feng H, Sun W, Liu Q
Institute of Physics and College of Chemical Engineering, Chengdu, Sichuan, 610065, People's Republic of China
J Mol Spectrosc. 2000 Nov;204(1):80-84. doi: 10.1006/jmsp.2000.8200.
An analytical five-term expansion potential is suggested to improve the recently proposed energy consistent method (ECM) potential based on a three-term expansion [Weiguo Sun, Mol. Phys. 92, 105 (1997) and Weiguo Sun and Hao Feng, J. Phys. B: At., Mol. Opt. Phys. 32, 5109 (1999)]. Applications of the new ECM to the electronic excited state 3(1)Pi of NaK, the excited state 2(3)Sigma(+)(g) of Na(2), and the excited states 3(1)Sigma(+)(u) and 3(1)Pi(u) of K(2) molecules show that the new ECM potential not only agrees excellently with the known Rydberg-Klein-Rees (RKR) data or accurate configuration interaction (CI) studies but also gives the potential data at the molecular asymptote and the dissociation region where experimental and quantum mechanical studies may have difficulties. The new ECM can correct the artifact which appeared in the three-term expansion potentials of both the previous ECM and the Huxley-Murrell-Sorbie (HMS) potential and can describe some states to which both the previous ECM and the HMS fail. Copyright 2000 Academic Press.
基于三项展开式[孙卫国，《分子物理学》92，105 (1997)；孙卫国和冯浩，《物理学杂志B：原子、分子与光学物理学》32，5109 (1999)]，提出了一种解析五项展开式势，以改进最近提出的基于三项展开式的能量一致方法(ECM)势。将新的ECM应用于NaK的电子激发态3(1)Pi、Na(2)的激发态2(3)Sigma(+)(g)以及K(2)分子的激发态3(1)Sigma(+)(u)和3(1)Pi(u)，结果表明，新的ECM势不仅与已知的里德堡-克莱因-里斯(RKR)数据或精确的组态相互作用(CI)研究结果非常吻合，而且还给出了分子渐近线和离解区域的势数据，而在这些区域实验和量子力学研究可能存在困难。新的ECM可以修正先前ECM和赫胥黎-默雷尔-索比(HMS)势的三项展开式势中出现的伪像，并且可以描述先前ECM和HMS都无法描述的一些状态。版权所有2000年学术出版社。
