The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

被引：3

作者：

Brandenburg, T. ^{[1
,2
]}

Agaker, M. ^{[3
]}

Atak, K. ^{[1
,2
]}

Pflueger, M. ^{[1
,2
]}

Schwanke, C. ^{[1
]}

Petit, T. ^{[1
]}

Lange, K. M. ^{[1
]}

Rubensson, J. -E. ^{[3
]}

Aziz, E. F. ^{[1
,2
,4
]}

机构：

[1] Inst Methods Mat Dev, Helmholtz Zentrum Berlin Mat & Energie, D-12489 Berlin, Germany

[2] Free Univ Berlin, Dept Phys, D-14195 Berlin, Germany

[3] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

[4] Inst Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 42期

基金：

欧洲研究理事会;

关键词：

APPROXIMATE COULOMB POTENTIALS; AUXILIARY BASIS-SETS; OXYGEN CARRIERS; PHOTOELECTRON-SPECTROSCOPY; FLUORESCENCE DETECTION; PERFLUOROCARBON; MOLECULES; EXCHANGE; HEXAFLUOROBENZENE; FLUOROCARBONS;

D O I：

10.1039/c4cp03153a

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：

Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms

引用

页码：23379 / 23385

页数：7

共 36 条

[1]

[Anonymous], ANGEW CHEM

[2] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] PERFLUORO EFFECT IN PHOTOELECTRON SPECTROSCOPY .2. AROMATIC MOLECULES [J].

BRUNDLE, CR ;

KEUBLER, NA ;

ROBIN, MB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (05) :1466-&

[6] PERFLUORO EFFECT IN PHOTOELECTRON SPECTROSCOPY .1. NON-AROMATIC MOLECULES [J].

BRUNDLE, CR ;

BASCH, H ;

ROBIN, MB ;

KEUBLER, NA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (05) :1451-&

[7] Perfluoro effects in the occupied and virtual valence orbitals of hexafluorobenzene [J].

Decleva, P. ;

Stener, M. ;

Holland, D. M. P. ;

Potts, A. W. ;

Karlsson, L. .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2007, 40 (14) :2939-2959

[8] FLUOROCARBONS AS OXYGEN CARRIERS .1. NMR-STUDY OF OXYGEN SOLUTIONS IN HEXAFLUOROBENZENE [J].

DELPUECH, JJ ;

HAMZA, MA ;

SERRATRICE, G ;

STEBE, MJ .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (06) :2680-2687

[9] Solubility of oxygen in liquid perfluorocarbons [J].

Dias, AMA ;

Freire, M ;

Coutinho, JAP ;

Marrucho, IM .

FLUID PHASE EQUILIBRIA, 2004, 222 :325-330

[10] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402

← 1 2 3 4 →