Quantum Nuclear Extension of Electron Nuclear Dynamics on Folded Effective-Potential Surfaces

被引：0

作者：

Hall, Benjamin ^{[1
,2
,3
]}

Deumens, Erik ^{[1
,2
]}

Oehrn, Yngve ^{[1
,2
]}

Sabin, John R. ^{[1
,2
,4
]}

机构：

[1] Univ Florida, Dept Phys, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Florida, Dept Chem, Quantum Theory Project, Gainesville, FL 32611 USA

[3] Tampa Preparatory Sch, Tampa, FL 33606 USA

[4] Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense, Denmark

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 118卷 / 33期

关键词：

SCHRODINGER-EQUATION; TRANSITIONS; SCATTERING; COLLISIONS;

D O I：

10.1021/jp500532d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A perennial problem in quantum scattering calculations is accurate theoretical treatment of low energy collisions. We propose a method of extracting a folded, nonadiabatic, effective potential energy surface from electron nuclear dynamics (END) trajectories; we then perform nuclear wave packet dynamics on that surface and calculate differential cross sections for two-center, one (active) electron systems.

引用

页码：6385 / 6394

页数：10

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