On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F

被引：19

作者：

Avramopoulos, A. ^{[1
,4
]}

Serrano-Andres, L. ^{[2
]}

Li, J. ^{[3
]}

Papadopoulos, M. G. ^{[1
]}

机构：

[1] Natl Hellen Res Fdn, Inst Organ & Pharmaceut Chem, Athens 11635, Greece

[2] Univ Valencia, Inst Mol Sci, ES-46071 Valencia, Spain

[3] Accelrys Inc, Telesis Court, San Diego, CA 92121 USA

[4] Lamia Inst Technol, Dept Informat & Comp Technol, Lamia 35100, Greece

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2010年 / 6卷 / 11期

关键词：

VIBRATIONAL SPECTROSCOPY CALCULATIONS; CONTRACTED POLARIZATION FUNCTIONS; PERTURBATION-THEORY; RARE-GAS; WAVE-FUNCTIONS; HYPERPOLARIZABILITIES; POLARIZABILITIES; MOLECULES; FLUORINE; DENSITY;

D O I：

10.1021/ct100471k

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：

The electronic ground state of H-Ng-Ng-F (Ng = Ar, Kr, Xe) has been studied theoretically by employing the ab initio complete active space valence bond (CASVB) and multistate complete active space perturbation theory (MS-CASPT2) methods. Both levels of theory confirm the diradicaloid character (DC) of the HNg(2)F ground state, increasing in the order Ar > Kr > Xe. The very significant effect of the first and, even more, the second Xe atom on the (hyper)polarizabilities has been shown and interpreted. Thus, the present results demonstrate a mechanism for producing very large (hyper)polarizabilities.

引用

页码：3365 / 3372

页数：8

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