Ab initio calculations of accurate dissociation energy  and analytic potential energy function for  the second excited state B1∏ of 7LiH

doi:10.1088/1009-1963/15/12/027

中国物理B ›› 2006, Vol. 15 ›› Issue (12): 2928-2933.doi: 10.1088/1009-1963/15/12/027

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B¹∏ of ⁷LiH

施德恒¹, 刘玉芳², 朱遵略³, 杨向东³, 孙金锋⁴

(1)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;Institute of Atomic and Molecular Physics, Sichuan University, ; (2)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; (3)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (4)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007,China;Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China

收稿日期:2006-06-23 修回日期:2006-07-10 出版日期:2006-12-20 发布日期:2006-12-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No~10174019), Henan Innovation for University Prominent Research Talents (2006KYCX002) and the Natural Science Foundation of Henan Province, China (Grant No~2006140008).

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B¹$\Pi$ of ⁷LiH

Shi De-Heng(施德恒)^{a) b) c)†}, Liu Yu-Fang(刘玉芳)^b), Sun Jin-Feng(孙金锋)^{b) c)}, Zhu Zun-Lüe(朱遵略)^{b) c)} and Yang Xiang-Dong(杨向东)^c)

^a College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; ^b College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; ^c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2006-06-23 Revised:2006-07-10 Online:2006-12-20 Published:2006-12-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No~10174019), Henan Innovation for University Prominent Research Talents (2006KYCX002) and the Natural Science Foundation of Henan Province, China (Grant No~2006140008).

摘要/Abstract

摘要： The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.

关键词: ab initio calculation, dissociation energy, analytic potential energy function

Abstract: The reasonable dissociation limit of the second excited singlet state B¹$\Pi$ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹$\Pi$ state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹$\Pi$ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹$\Pi$ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹$\Pi$ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.

Key words: ab initio calculation, dissociation energy, analytic potential energy function

中图分类号: (Bond strengths, dissociation energies)

33.15.Fm

31.15.A- (Ab initio calculations) 31.50.Df (Potential energy surfaces for excited electronic states) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Dj (Interatomic distances and angles)

施德恒, 刘玉芳, 孙金锋, 朱遵略, 杨向东. Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B¹∏ of ⁷LiH[J]. 中国物理B, 2006, 15(12): 2928-2933.

Shi De-Heng(施德恒), Liu Yu-Fang(刘玉芳), Sun Jin-Feng(孙金锋), Zhu Zun-Lüe(朱遵略) and Yang Xiang-Dong(杨向东). Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B¹$\Pi$ of ⁷LiH[J]. Chinese Physics, 2006, 15(12): 2928-2933.

[1]	王恩栋, 朱倍恩, 高嶷. Discontinuous transition between Zundel and Eigen for H₅O₂⁺[J]. 中国物理B, 2020, 29(8): 83101-083101.
[2]	张路路, 宋玉志, 高守宝, 张媛, 孟庆田. Accurate double many-body expansion potential energy surface of HS₂(A²A') by scaling the external correlation[J]. 中国物理B, 2016, 25(5): 53101-053101.
[3]	H D Aristizabal, P A Parra, P López, E Restrepo-Parra. Atomic-scale simulations of material behaviors and tribology properties for BCC metal film[J]. 中国物理B, 2016, 25(1): 10204-010204.
[4]	冯页新, 陈基, 李新征, 王恩哥. Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds[J]. 中国物理B, 2016, 25(1): 13104-013104.
[5]	曾晖, 赵俊. Theoretical studies on a series of nitroaliphatic energetic compounds[J]. 中国物理B, 2014, 23(6): 63103-063103.
[6]	曾晖, 赵俊, 肖循. Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids[J]. 中国物理B, 2013, 22(2): 23301-023301.
[7]	陈汝承, 杨莉, 代云雅, 朱自强, 彭述明, 龙兴贵, 高飞, 祖小涛. Ab initio study of H and He migrations in β-phase Sc, Y, and Er hydrides[J]. 中国物理B, 2012, 21(5): 56601-056601.
[8]	吕建良, 任维义, 徐平川, 陈太红. Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of halogen molecule[J]. 中国物理B, 2011, 20(2): 23102-023102.
[9]	张小妞, 施德恒, 张金平, 朱遵略, 孙金锋. Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach[J]. 中国物理B, 2010, 19(5): 53401-053401.
[10]	张云光, 李育德. Relativistic density functional investigation of UX₆ (X= F, Cl, Br and I)[J]. 中国物理B, 2010, 19(3): 33302-033302.
[11]	欧阳顺利, 吴楠楠, 刘靖尧, 孙成林, 里佐威, 高淑琴. Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture (dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation[J]. 中国物理B, 2010, 19(12): 123101-123101.
[12]	刘秀英, 孙卫国, 樊群超. Accurate studies of dissociation energies and vibrational energies on alkali metals[J]. 中国物理B, 2008, 17(6): 2048-2061.
[13]	范开敏, 任维义, 刘艳, 王阿暑, 刘松红. Studies on heteronuclear diatomic molecular dissociation energies using algebraic energy method[J]. 中国物理B, 2007, 16(6): 1641-1649.
[14]	刘玉芳, 孙金锋, 马恒, 朱遵略. Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 2¹∏_u state of dimer ⁷Li₂[J]. 中国物理B, 2007, 16(3): 680-685.
[15]	余本海, 戴启润, 施德恒, 刘玉芳. Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X¹∑⁺_g state of sodium dimer[J]. 中国物理B, 2007, 16(10): 2962-2967.

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B¹∏ of ⁷LiH

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B¹$\Pi$ of ⁷LiH

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0