Analytical Potential Curve from Non-Born-Oppenheimer Wave Function: Application to Hydrogen Molecular Ion

被引：0

作者：

Nakashima, Hiroyuki ^{[1
]}

Nakatsuji, Hiroshi ^{[1
]}

机构：

[1] Quantum Chem Res Inst, Nishikyo Ku, Kyodai Katsura Venture Plaza 107, Kyoto 6158245, Japan

来源：

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE-2016) | 2016年 / 1790卷

关键词：

Non-Born-Oppenheimer Schrodinger equation; potential curve; H-2(+) ion; interstellar molecules; SCHRODINGER;

D O I：

10.1063/1.4968643

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Although the concept of a potential curve is one of the important outgrowths of the Born-Oppenheimer (BO) approximation, we propose a method to obtain an analytical potential curve from the Non-Born-Oppenheimer (Non-BO) wave functions. The present proceeding reviews this method originally published in J. Chem. Phys. 139, 074105 (2013). A numerical examination was performed with hydrogen molecular ion, where the free complement method was employed to solve the Non-BO Schrodinger equation very accurately. Whereas an ordinary potential curve on the BO approximation is obtained as a numeric curve evaluated at many fixed nuclear coordinates and curve fitting is always required, the present method can describe the potential curve as an analytical continuous function. It indicates that a single Non-BO calculation principally draws the whole potential curve at any nuclear coordinates.

引用

页数：4