Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

被引：7

作者：

Curik, R. ^{[1
]}

Sulc, M. ^{[1
]}

机构：

[1] Acad Sci Czech Republic, J Heyrovsk Inst Phys Chem, CR-18223 Prague 8, Czech Republic

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 2010年 / 43卷 / 17期

关键词：

DENSITY-FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; EXCHANGE-CORRELATION POTENTIALS; EXCITATION CROSS-SECTIONS; VIBRATIONAL-EXCITATION; CORRELATION-ENERGY; C3H6; ISOMERS; COLLISIONS; CYCLOPROPANE; ACCURATE;

D O I：

10.1088/0953-4075/43/17/175205

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We explore an implementation of correlation-polarization interactions for electron scattering by polyatomic molecules. The short-range correlation is approximated by local and nonlocal density functional theory (DFT) models commonly used in quantum chemistry and solid-state physics. The long-range polarization is represented by general full tensor components. Furthermore, we propose a robust and stable technique to calculate momentum-space matrix elements of such a composite potential. The quality of several selected DFT potentials is tested by elastic scattering calculations for a class of small hydrocarbon molecules represented by propane and cyclopropane.

引用

页数：8