IMAGING THE ELECTRON-DENSITY IN THE HIGHEST OCCUPIED MOLECULAR-ORBITAL OF GLYCINE

被引：98

作者：

ZHENG, Y ^{[1
]}

NEVILLE, JJ ^{[1
]}

BRION, CE ^{[1
]}

机构：

[1] UNIV BRITISH COLUMBIA, DEPT CHEM, VANCOUVER, BC V6T 1Z1, CANADA

来源：

SCIENCE | 1995年 / 270卷 / 5237期

关键词：

D O I：

10.1126/science.270.5237.786

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The spherically averaged electron density distribution of the highest occupied molecular orbital (HOMO) for the amino acid glycine has been determined by multichannel electron momentum spectroscopy. Comparison of the measured HOMO electron momentum distribution with near-Hartree-Fock limit and density functional theory (DFT) calculations for the Boltzmann-weighted sum of the eight predicted stable conformers indicates that electron correlation effects must be included in order to adequately reproduce the experimental results for glycine. The best-fitting DFT calculation determined with the Becke-Perdew gradient-corrected exchange-correlation functional was used to generate HOMO electron density maps for oriented glycine conformers. The result is shown for the most stable conformer.

引用

页码：786 / 788

页数：3

共 35 条

[1] CONFORMATIONAL BEHAVIOR OF GASEOUS GLYCINE BY A DENSITY-FUNCTIONAL APPROACH [J].

BARONE, V ;

ADAMO, C ;

LELJ, F .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (01) :364-370

[2] ELECTRON MOMENTUM SPECTROSCOPY OF THE VALENCE ORBITALS OF H2O AND D2O - QUANTITATIVE COMPARISONS USING HARTREE-FOCK LIMIT AND CORRELATED WAVE-FUNCTIONS [J].

BAWAGAN, AO ;

BRION, CE ;

DAVIDSON, ER ;

FELLER, D .

CHEMICAL PHYSICS, 1987, 113 (01) :19-42

[3] ORBITAL IMAGING OF THE LONE PAIR ELECTRONS IN N(CH3)3, NH3 AND NF3 BY ELECTRON MOMENTUM SPECTROSCOPY [J].

BAWAGAN, AO ;

BRION, CE .

CHEMICAL PHYSICS LETTERS, 1987, 137 (06) :573-577

[4] STUDIES OF THE ELECTRON-DENSITY IN THE OUTERMOST ORBITALS OF NH2CH3, NH(CH3)2, N(CH3)3 AND NF3 BY ELECTRON MOMENTUM SPECTROSCOPY - EVIDENCE FOR CHARGE DELOCALIZATION [J].

BAWAGAN, AO ;

BRION, CE .

CHEMICAL PHYSICS, 1988, 123 (01) :51-63

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

BECKE, AD .

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

[6] LOOKING AT ORBITALS IN THE LABORATORY - THE EXPERIMENTAL INVESTIGATION OF MOLECULAR WAVE-FUNCTIONS AND BINDING-ENERGIES BY ELECTRON MOMENTUM SPECTROSCOPY [J].

BRION, CE .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (05) :1397-1428

[7]

BRION CE, 1993, AIP CONF PROC, P350, DOI 10.1063/1.45226

[8] MOLECULAR DISSIMILARITY - A MOMENTUM-SPACE CRITERION [J].

COOPER, DL ;

ALLAN, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (12) :4773-4776

[9] MOLECULAR SIMILARITY OF ANTI-HIV PHOSPHOLIPIDS [J].

COOPER, DL ;

MORT, KA ;

ALLAN, NL ;

KINCHINGTON, D ;

MCGUIGAN, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (26) :12615-12616

[10] A NOVEL-APPROACH TO MOLECULAR SIMILARITY [J].

COOPER, DL ;

ALLAN, NL .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1989, 3 (03) :253-259

← 1 2 3 4 →