[1]于长丰,严祥安.双原子分子和离子的高精度解析势能函数[J].深圳大学学报理工版,2014,31(6):561-569.[doi:10.3724/SP.J.1249.2014.06561]
 Yu Changfeng and Yan Xiangan.A high precision analytic potential function applied to diatomic molecules and ions[J].Journal of Shenzhen University Science and Engineering,2014,31(6):561-569.[doi:10.3724/SP.J.1249.2014.06561]
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双原子分子和离子的高精度解析势能函数()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第31卷
期数:
2014年第6期
页码:
561-569
栏目:
物理
出版日期:
2014-11-20

文章信息/Info

Title:
A high precision analytic potential function applied to diatomic molecules and ions
文章编号:
201406002
作者:
于长丰严祥安
西安工程大学理学院,西安 710048
Author(s):
Yu Changfeng and Yan Xiang’an
College of Science, Xi’an Polytechnic University, Xi’an 710048, P.R.China
关键词:
分子物理学势能函数 双原子分子和离子RKR法力常数 光谱参数
Keywords:
molecular physics potential energy function diatomic molecules and ions Rydberg-Klein-Rees (RKR) method force constant spectroscopic parameter
分类号:
O 561.1; O 561.3
DOI:
10.3724/SP.J.1249.2014.06561
文献标志码:
A
摘要:
研究得到一种既适于中性双原子分子又适于带电双原子分子离子的新的解析势能函数.用8种基本类型的双原子分子——同核中性基态双原子分子O2-X3Σ-g、同核中性激发态双原子分子K2-B1Πu、同核带电基态双原子分子离子O+2-X2Πg、同核带电激发态双原子分子离子N+2-B2Σ+u、异核中性基态双原子分子PS-X2Π1/2、异核中性激发态双原子分子BaO-A1Σ、异核带电基态双原子分子离子 37ClF--X2Σ+和异核带电激发态双原子分子离子(CS)+-A2Π,通过18个算例对势能函数进行验证,并与RKR (Rydberg-Klein-Rees)实验数据进行比较,计算结果与RKR数据吻合.
Abstract:
A new analytic potential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is obtained. The potential energy function is examined by 18 examples for eight different basic kinds of diatomic molecules or ions——homonuclear ground-state for neutral diatomic molecule O2-X3Σ-g, homonuclear excited-state for neutral diatomic molecule K2-B1Πu, homonuclear ground-state for charged diatomic molecular ion O+2-X2Πg, homonuclear excited-state for charged diatomic molecular ion N+2-B2Σ+u, heteronuclear ground-state for neutral diatomic molecule PS-X2Π1/2, heteronuclear excited-state for neutral diatomic molecule BaO-A1Σ, heteronuclear ground-state for charged diatomic molecular ion 37ClF--X2Σ+, heteronuclear excited-state for charged diatomic molecular ion (CS)+-A2Π, etc.. It is found that, the theoretical values for the vibrational energy level of molecules calculated with the potential energy function are in high-precision consistence with RKR (Rydberg-Klein-Rees) data or experimental data.

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备注/Memo

备注/Memo:
Received:2014-02-17;Accepted:2014-07-27
Foundation:National Natural Science Foundation of China (61405151)
Corresponding author:Professor Yu Changfeng. E-mail: yuh55@126.com
Citation:Yu Changfeng, Yan Xiang’an. A high precision analytic potential function applied to diatomic molecules and ions[J]. Journal of Shenzhen University Science and Engineering, 2014, 31(6): 561-569.(in Chinese)
基金项目:国家自然科学基金资助项目(61405151)
作者简介:于长丰(1962-),男(汉族),河北省武邑县人,西安工程大学教授. E-mail:yuh55@126.com
引文:于长丰,严祥安. 双原子分子和离子的高精度解析势能函数[J]. 深圳大学学报理工版,2014,31(6):561-569.
更新日期/Last Update: 2014-10-29