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DIRECT FORCE CALCULATION IN THE X-ALPHA METHOD AND ITS APPLICATION TO CHEMISORPTION OF AN OXYGEN ATOM ON THE AL(111) SURFACE
被引:57
作者
:
SATOKO, C
论文数:
0
引用数:
0
h-index:
0
SATOKO, C
机构
:
来源
:
CHEMICAL PHYSICS LETTERS
|
1981年
/ 83卷
/ 01期
关键词
:
D O I
:
10.1016/0009-2614(81)80300-4
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:111 / 115
页数:5
相关论文
共 28 条
[1]
DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .1. APPLICATION TO METAL CLUSTERS
ADACHI, H
论文数:
0
引用数:
0
h-index:
0
机构:
INST MOLEC SCI,OKAZAKI 444,JAPAN
INST MOLEC SCI,OKAZAKI 444,JAPAN
ADACHI, H
TSUKADA, M
论文数:
0
引用数:
0
h-index:
0
机构:
INST MOLEC SCI,OKAZAKI 444,JAPAN
INST MOLEC SCI,OKAZAKI 444,JAPAN
TSUKADA, M
SATOKO, C
论文数:
0
引用数:
0
h-index:
0
机构:
INST MOLEC SCI,OKAZAKI 444,JAPAN
INST MOLEC SCI,OKAZAKI 444,JAPAN
SATOKO, C
[J].
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN,
1978,
45
(03)
: 875
-
883
[2]
DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .3. APPLICATION TO TRANSITION-METAL COMPLEXES
ADACHI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
ADACHI, H
SHIOKAWA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
SHIOKAWA, S
TSUKADA, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
TSUKADA, M
SATOKO, C
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
SATOKO, C
SUGANO, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
SUGANO, S
[J].
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN,
1979,
47
(05)
: 1528
-
1537
[3]
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
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.
[J].
CHEMICAL PHYSICS,
1973,
2
(01)
: 41
-
51
[4]
A1 SURFACE RELAXATION USING SURFACE EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE
BIANCONI, A
论文数:
0
引用数:
0
h-index:
0
机构:
STANFORD UNIV,STANFORD SYNCHROTRON RADIAT LAB,STANFORD,CA 94305
BIANCONI, A
BACHRACH, RZ
论文数:
0
引用数:
0
h-index:
0
机构:
STANFORD UNIV,STANFORD SYNCHROTRON RADIAT LAB,STANFORD,CA 94305
BACHRACH, RZ
[J].
PHYSICAL REVIEW LETTERS,
1979,
42
(02)
: 104
-
108
[5]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
: 4652
-
4653
[6]
ORDERED OXYGEN OVERLAYER ASSOCIATED WITH CHEMISORPTION STATE ON AL(111)
FLODSTROM, SA
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
FLODSTROM, SA
MARTINSSON, CWB
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
MARTINSSON, CWB
BACHRACH, RZ
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
BACHRACH, RZ
HAGSTROM, SBM
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
HAGSTROM, SBM
BAUER, RS
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
BAUER, RS
[J].
PHYSICAL REVIEW LETTERS,
1978,
40
(13)
: 907
-
910
[7]
GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
GODDARD, JD
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(04)
: 1525
-
1530
[8]
MUFFIN-TIN ORBITALS AND TOTAL ENERGY OF ATOMIC CLUSTERS
GUNNARSSON, O
论文数:
0
引用数:
0
h-index:
0
机构:
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
GUNNARSSON, O
HARRIS, J
论文数:
0
引用数:
0
h-index:
0
机构:
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
HARRIS, J
JONES, RO
论文数:
0
引用数:
0
h-index:
0
机构:
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
JONES, RO
[J].
PHYSICAL REVIEW B,
1977,
15
(06):
: 3027
-
3038
[9]
Huber K., 1979, MOL SPECTRA MOL STRU
[10]
BONDING OF OXYGEN ON A1(111) - SURFACE EXTENDED X-RAY ABSORPTION FINE-STRUCTURE STUDY
JOHANSSON, LI
论文数:
0
引用数:
0
h-index:
0
JOHANSSON, LI
STOHR, J
论文数:
0
引用数:
0
h-index:
0
STOHR, J
[J].
PHYSICAL REVIEW LETTERS,
1979,
43
(25)
: 1882
-
1885
←
1
2
3
→
共 28 条
[1]
DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .1. APPLICATION TO METAL CLUSTERS
ADACHI, H
论文数:
0
引用数:
0
h-index:
0
机构:
INST MOLEC SCI,OKAZAKI 444,JAPAN
INST MOLEC SCI,OKAZAKI 444,JAPAN
ADACHI, H
TSUKADA, M
论文数:
0
引用数:
0
h-index:
0
机构:
INST MOLEC SCI,OKAZAKI 444,JAPAN
INST MOLEC SCI,OKAZAKI 444,JAPAN
TSUKADA, M
SATOKO, C
论文数:
0
引用数:
0
h-index:
0
机构:
INST MOLEC SCI,OKAZAKI 444,JAPAN
INST MOLEC SCI,OKAZAKI 444,JAPAN
SATOKO, C
[J].
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN,
1978,
45
(03)
: 875
-
883
[2]
DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .3. APPLICATION TO TRANSITION-METAL COMPLEXES
ADACHI, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
ADACHI, H
SHIOKAWA, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
SHIOKAWA, S
TSUKADA, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
TSUKADA, M
SATOKO, C
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
SATOKO, C
SUGANO, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN
SUGANO, S
[J].
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN,
1979,
47
(05)
: 1528
-
1537
[3]
Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
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.
[J].
CHEMICAL PHYSICS,
1973,
2
(01)
: 41
-
51
[4]
A1 SURFACE RELAXATION USING SURFACE EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE
BIANCONI, A
论文数:
0
引用数:
0
h-index:
0
机构:
STANFORD UNIV,STANFORD SYNCHROTRON RADIAT LAB,STANFORD,CA 94305
BIANCONI, A
BACHRACH, RZ
论文数:
0
引用数:
0
h-index:
0
机构:
STANFORD UNIV,STANFORD SYNCHROTRON RADIAT LAB,STANFORD,CA 94305
BACHRACH, RZ
[J].
PHYSICAL REVIEW LETTERS,
1979,
42
(02)
: 104
-
108
[5]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
: 4652
-
4653
[6]
ORDERED OXYGEN OVERLAYER ASSOCIATED WITH CHEMISORPTION STATE ON AL(111)
FLODSTROM, SA
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
FLODSTROM, SA
MARTINSSON, CWB
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
MARTINSSON, CWB
BACHRACH, RZ
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
BACHRACH, RZ
HAGSTROM, SBM
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
HAGSTROM, SBM
BAUER, RS
论文数:
0
引用数:
0
h-index:
0
机构:
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
XEROX CORP,PALO ALTO RES CTR,PALO ALTO,CA 94304
BAUER, RS
[J].
PHYSICAL REVIEW LETTERS,
1978,
40
(13)
: 907
-
910
[7]
GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
GODDARD, JD
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(04)
: 1525
-
1530
[8]
MUFFIN-TIN ORBITALS AND TOTAL ENERGY OF ATOMIC CLUSTERS
GUNNARSSON, O
论文数:
0
引用数:
0
h-index:
0
机构:
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
GUNNARSSON, O
HARRIS, J
论文数:
0
引用数:
0
h-index:
0
机构:
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
HARRIS, J
JONES, RO
论文数:
0
引用数:
0
h-index:
0
机构:
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
KFA JULICH GMBH,INST FESTKORPERFORSCH,D-5170 JULICH 1,FED REP GER
JONES, RO
[J].
PHYSICAL REVIEW B,
1977,
15
(06):
: 3027
-
3038
[9]
Huber K., 1979, MOL SPECTRA MOL STRU
[10]
BONDING OF OXYGEN ON A1(111) - SURFACE EXTENDED X-RAY ABSORPTION FINE-STRUCTURE STUDY
JOHANSSON, LI
论文数:
0
引用数:
0
h-index:
0
JOHANSSON, LI
STOHR, J
论文数:
0
引用数:
0
h-index:
0
STOHR, J
[J].
PHYSICAL REVIEW LETTERS,
1979,
43
(25)
: 1882
-
1885
←
1
2
3
→