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ELECTRONIC-STRUCTURE OF TRANSITION-METAL CARBONYL-COMPLEXES - COMPARISON OF HARTREE-FOCK-SLATER CALCULATIONS WITH UV PHOTOELECTRON-SPECTRA AND IR AND RAMAN DATA
被引:162
作者
:
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
[
1
]
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
ROS, P
[
1
]
机构
:
[1]
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
来源
:
MOLECULAR PHYSICS
|
1975年
/ 30卷
/ 06期
关键词
:
D O I
:
10.1080/00268977500103261
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
:
引用
收藏
页码:1735 / 1747
页数:13
相关论文
共 42 条
[1]
VIBRATIONAL AND ELECTRONIC SPECTRA AND BONDING IN IONIC TRANSITION METAL HEXACARBONYLS
[J].
ABEL, EW
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
ABEL, EW
;
MCLEAN, RAN
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
MCLEAN, RAN
;
TYFIELD, SP
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
TYFIELD, SP
;
BRATERMA.PS
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
BRATERMA.PS
;
WALKER, AP
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
WALKER, AP
;
HENDRA, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
HENDRA, PJ
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1969,
30
(01)
:29
-&
[2]
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
[J].
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
;
Ellis, D. E.
论文数:
0
引用数:
0
h-index:
0
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Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ellis, D. E.
;
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
.
CHEMICAL PHYSICS,
1973,
2
(01)
:41
-51
[3]
Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
[J].
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
;
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
.
CHEMICAL PHYSICS,
1973,
2
(01)
:52
-59
[4]
HARTREE-FOCK-SLATER CALCULATIONS ON CHARGE-DISTRIBUTION AND LIGAND 1S BINDING-ENERGY SHIFTS IN CARBONYL-COMPLEXES
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
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VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
ROS, P
论文数:
0
引用数:
0
h-index:
0
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VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
ROS, P
.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,
1975,
7
(01)
:69
-74
[5]
LEVEL ORDERING IN FERROCENE - COMPARISON BETWEEN HARTREE-FOCK-SLATER AND HARTREE-FOCK MODELS
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
.
CHEMICAL PHYSICS LETTERS,
1973,
23
(03)
:391
-393
[6]
PHOTOELECTRON-SPECTRA AND X ALPHA-CALCULATIONS OF IRON PENTACARBONYL AND ETHYLENE-IRON TETRACARBONYL
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
OUDSHOORN, C
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
OUDSHOORN, C
;
OSKAM, A
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
OSKAM, A
.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,
1975,
6
(04)
:259
-267
[7]
SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
.
CHEMICAL PHYSICS,
1975,
8
(03)
:412
-418
[8]
LOCALIZED AND DELOCALIZED 1S HOLE STATES OF O2+ MOLECULAR ION
[J].
BAGUS, PS
论文数:
0
引用数:
0
h-index:
0
BAGUS, PS
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(01)
:224
-&
[9]
BOWER LM, 1967, INORG CHIM ACTA, V1, P231
[10]
ELECTRONIC STRUCTURE AND BONDING IN V(CO)6-,CR(CO)6, AND MN(CO)6+
[J].
CAULTON, KG
论文数:
0
引用数:
0
h-index:
0
CAULTON, KG
;
FENSKE, RF
论文数:
0
引用数:
0
h-index:
0
FENSKE, RF
.
INORGANIC CHEMISTRY,
1968,
7
(07)
:1273
-&
←
1
2
3
4
5
→
共 42 条
[1]
VIBRATIONAL AND ELECTRONIC SPECTRA AND BONDING IN IONIC TRANSITION METAL HEXACARBONYLS
[J].
ABEL, EW
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
ABEL, EW
;
MCLEAN, RAN
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
MCLEAN, RAN
;
TYFIELD, SP
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
TYFIELD, SP
;
BRATERMA.PS
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
BRATERMA.PS
;
WALKER, AP
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
WALKER, AP
;
HENDRA, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Inorganic Chemistry, The University
HENDRA, PJ
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1969,
30
(01)
:29
-&
[2]
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
[J].
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
;
Ellis, D. E.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ellis, D. E.
;
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
.
CHEMICAL PHYSICS,
1973,
2
(01)
:41
-51
[3]
Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
[J].
Baerends, E. J.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Baerends, E. J.
;
Ros, P.
论文数:
0
引用数:
0
h-index:
0
机构:
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands
Ros, P.
.
CHEMICAL PHYSICS,
1973,
2
(01)
:52
-59
[4]
HARTREE-FOCK-SLATER CALCULATIONS ON CHARGE-DISTRIBUTION AND LIGAND 1S BINDING-ENERGY SHIFTS IN CARBONYL-COMPLEXES
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,BOELELAAN 1083,AMSTERDAM,NETHERLANDS
ROS, P
.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,
1975,
7
(01)
:69
-74
[5]
LEVEL ORDERING IN FERROCENE - COMPARISON BETWEEN HARTREE-FOCK-SLATER AND HARTREE-FOCK MODELS
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
.
CHEMICAL PHYSICS LETTERS,
1973,
23
(03)
:391
-393
[6]
PHOTOELECTRON-SPECTRA AND X ALPHA-CALCULATIONS OF IRON PENTACARBONYL AND ETHYLENE-IRON TETRACARBONYL
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
OUDSHOORN, C
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
OUDSHOORN, C
;
OSKAM, A
论文数:
0
引用数:
0
h-index:
0
机构:
VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,DE BOELELAAN 1083,AMSTERDAM,NETHERLANDS
OSKAM, A
.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,
1975,
6
(04)
:259
-267
[7]
SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS
[J].
BAERENDS, EJ
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
BAERENDS, EJ
;
ROS, P
论文数:
0
引用数:
0
h-index:
0
机构:
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
ROS, P
.
CHEMICAL PHYSICS,
1975,
8
(03)
:412
-418
[8]
LOCALIZED AND DELOCALIZED 1S HOLE STATES OF O2+ MOLECULAR ION
[J].
BAGUS, PS
论文数:
0
引用数:
0
h-index:
0
BAGUS, PS
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(01)
:224
-&
[9]
BOWER LM, 1967, INORG CHIM ACTA, V1, P231
[10]
ELECTRONIC STRUCTURE AND BONDING IN V(CO)6-,CR(CO)6, AND MN(CO)6+
[J].
CAULTON, KG
论文数:
0
引用数:
0
h-index:
0
CAULTON, KG
;
FENSKE, RF
论文数:
0
引用数:
0
h-index:
0
FENSKE, RF
.
INORGANIC CHEMISTRY,
1968,
7
(07)
:1273
-&
←
1
2
3
4
5
→