Measuring orbitals: Provocation or reality?

被引：66

作者：

Schwarz, WHE ^{[1
]}

机构：

[1] Univ Siegen, D-57068 Siegen, Germany

[2] Jiao Tong Univ, Sch Chem, Shanghai 200240, Peoples R China

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2006年 / 45卷 / 10期

关键词：

femtochemistry; orbitals; quantum chemistry; single-molecule studies; wave functions;

D O I：

10.1002/anie.200501333

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Can complex orbitals really be measured? Orbital functions can indeed be reconstructed from measured data by various approaches. Now even femtosecond measurements can be used, though the results are still less accurate than those achieved with purely theoretical methods. The HOMO of the N2 molecule (see picture) has been reconstructed directly from experimental laser-spectroscopic interference intensity measurements by means of computer algorithms. (Figure Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

收藏

页码：1508 / 1517

页数：10

相关论文

共 120 条

[31] Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the ε-I relations between the Kohn-Sham orbital energies and the ionization potentials [J].

Gritsenko, OV ;

Braïda, B ;

Baerends, EJ .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (04) :1937-1950

[32] The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules [J].

Gritsenko, OV ;

Baerends, EJ .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (18) :8364-8372

[33]

Grobis M, 2003, AIP CONF PROC, V696, P20, DOI 10.1063/1.1639673

[34]

HARRIMAN JE, 1993, Z NATURFORSCH A, V48, P203

[35] Investigations of electron wave-packet dynamics and high-order harmonic generation in laser-aligned molecules [J].

Hay, N ;

Lein, M ;

Velotta, R ;

De Nalda, R ;

Heesel, E ;

Castillejo, M ;

Knight, PL ;

Marangos, JP .

JOURNAL OF MODERN OPTICS, 2003, 50 (3-4) :561-577

[36]

HAY N, 2002, PHYS REV A, V87, P3805

[37] Comparison of two-electron densities reconstructed from one-electron density matrices [J].

Herbert, JM ;

Harriman, JE .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (01) :355-369

[38] GENERALIZED RELATIONS BETWEEN D-ORBITAL OCCUPANCIES OF TRANSITION-METAL ATOMS AND ELECTRON-DENSITY MULTIPOLE POPULATION PARAMETERS FROM X-RAY-DIFFRACTION DATA [J].

HOLLADAY, A ;

LEUNG, P ;

COPPENS, P .

ACTA CRYSTALLOGRAPHICA SECTION A, 1983, 39 (MAY) :377-387

[39] DENSITY-MATRIX REFINEMENT FOR MOLECULAR-CRYSTALS [J].

HOWARD, ST ;

HUKE, JP ;

MALLINSON, PR ;

FRAMPTON, CS .

PHYSICAL REVIEW B, 1994, 49 (11) :7124-7136

[40]

Huang L, 1999, INT J QUANTUM CHEM, V73, P439, DOI 10.1002/(SICI)1097-461X(1999)73:5<439::AID-QUA7>3.0.CO

← 1 2 3 4 5 6 7 8 9 10 →