HeI2 Van der Waals Complex: Ab initio Ground and Electronic Excited Potential Surfaces for Studying Dynamics

被引：0

作者：

Prosmiti, Rita ^{[1
]}

Valdes, Alvaro ^{[2
]}

Garcia-Gutierrez, Leonor ^{[1
,3
]}

Delgado-Tellez, Laura ^{[1
]}

Villarreal, Pablo ^{[1
]}

Delgado-Barrio, Gerardo ^{[1
]}

机构：

[1] CSIC, Inst Fis Fundamental, Serrano 123, Madrid 28006, Spain

[2] Leiden Univ, LIC, Gorlaeus Lab, NL-2300 RA Leiden, Netherlands

[3] Kyoto Univ, Yukawa Inst Theoret Phys, Kyoto 6068502, Japan

来源：

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2: ADVANCES IN COMPUTATIONAL SCIENCE | 2009年 / 1148卷

关键词：

electronic structure calculations; potential energy surface; weakly bounded clusters; vibrational predissociation dynamics; EXCITATION SPECTRUM; BASIS-SETS; ENERGY; PSEUDOPOTENTIALS;

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Structure and dynamics of HeI2 van der Waals (vdW) complex are analyzed from first principles. Ab initio technology, at CCSD(T) and MRCI level of theories, was employed for constructing potential energy surfaces of the ground and excited electronic states, and a full quantum mechanical treatment for studying its dynamics was applied. Spectroscopy in the visible region involving an electronic B-X transition offers the possibility of a detailed comparison with the theoretical results. A description of the ab initio approach adopted, together with its limitations, and further improvements are discussed.

引用

页码：334 / +

页数：2

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