Ab initio intermolecular potential energy surface of He-LiH

The intermolecular potential energy surface of He-LiH complex was studied using the full-electronic complete forth-order Miller-Plesset perturbation (MPPT) method.In ab initio calculations,the bond length of LiH was fixed at 0 159 5 nm.The potential has two local minima of Vm=-179.93 cm for the line...

Full description

Saved in:
Bibliographic Details
Published inScience China. Chemistry Vol. 40; no. 5; pp. 554 - 560
Main Author 鄢国森 杨明晖 谢代前
Format Journal Article
LanguageEnglish
Published Heidelberg Springer Nature B.V 01.10.1997
Subjects
Anisotropy
calculation
chemistry
He-LiH
initio
interaction
intermolecular
Mathematical analysis
method
MPPT
Potential energy
quantum
Online AccessGet full text
ISSN1674-7291
1006-9291
1869-1870
1862-2771
DOI10.1007/BF02875427

Cover

More Information
Summary:The intermolecular potential energy surface of He-LiH complex was studied using the full-electronic complete forth-order Miller-Plesset perturbation (MPPT) method.In ab initio calculations,the bond length of LiH was fixed at 0 159 5 nm.The potential has two local minima of Vm=-179.93 cm for the linear He LiH geormetrv at Rm=0.227 nm and Vm=-10.44 cm-1 for the linear He-HL1 geometry at Rm=0.516 nm The potemal exhibits strong anisotropy The analytic potential function with 31 parameters was determined by fitting to the calculated ab,mtio potentials The influence of variation of LiH bond length on the potential energy surface was also studied
Bibliography:YAN Guosen,YANG Minghui and XIE Daiqian(Department of Chemistry,Sichuan University,Chengdu 610064,China)
11-5839/O6
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1674-7291
1006-9291
1869-1870
1862-2771
DOI:10.1007/BF02875427