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CALCULATION OF ONE-ELECTRON PROPERTIES FROM X-ALPHA MULTIPLE-SCATTERING WAVEFUNCTIONS
被引:155
作者
:
CASE, DA
论文数:
0
引用数:
0
h-index:
0
机构:
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
CASE, DA
KARPLUS, M
论文数:
0
引用数:
0
h-index:
0
机构:
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
KARPLUS, M
机构
:
[1]
HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
[2]
UNIV PARIS 7,CHIM THEORIQUE LAB,PARIS SE,FRANCE
来源
:
CHEMICAL PHYSICS LETTERS
|
1976年
/ 39卷
/ 01期
关键词
:
D O I
:
10.1016/0009-2614(76)85190-1
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:33 / 38
页数:6
相关论文
共 22 条
[1]
AB-INITIO MO LCAO UHF CALCULATIONS OF MAGNETIC HYPERFINE INTERACTIONS IN SIGMA-RADICALS ISOTROPIC AND ANISOTROPIC COUPLINGS OF NO2 AND CO2-
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
ALMLOF, J
LUND, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
LUND, A
THUOMAS, KA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
THUOMAS, KA
[J].
CHEMICAL PHYSICS LETTERS,
1974,
28
(02)
: 179
-
181
[2]
MICROWAVE SPECTRUM OF NO2 - FINE STRUCTURE + MAGNETIC COUPLING
BIRD, GR
论文数:
0
引用数:
0
h-index:
0
BIRD, GR
RASTRUPANDERSEN, J
论文数:
0
引用数:
0
h-index:
0
RASTRUPANDERSEN, J
BRANSFORD, JW
论文数:
0
引用数:
0
h-index:
0
BRANSFORD, JW
CURL, RF
论文数:
0
引用数:
0
h-index:
0
CURL, RF
KUNKLE, AC
论文数:
0
引用数:
0
h-index:
0
KUNKLE, AC
HODGESON, JA
论文数:
0
引用数:
0
h-index:
0
HODGESON, JA
JACHE, AW
论文数:
0
引用数:
0
h-index:
0
JACHE, AW
BAIRD, JC
论文数:
0
引用数:
0
h-index:
0
BAIRD, JC
ROSENTHAL, J
论文数:
0
引用数:
0
h-index:
0
ROSENTHAL, J
[J].
JOURNAL OF CHEMICAL PHYSICS,
1964,
40
(11)
: 3378
-
&
[3]
CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .2. NUMERICAL TECHNIQUE AND RESULTS
DANESE, JB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
DANESE, JB
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(08)
: 3071
-
3080
[4]
CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .1. GENERAL THEORY
DANESE, JB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
DANESE, JB
CONNOLLY, JW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
CONNOLLY, JW
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(08)
: 3063
-
3070
[5]
MICROWAVE SPECTRUM OF 14N16O17O
FOSTER, PD
论文数:
0
引用数:
0
h-index:
0
FOSTER, PD
HODGESON, JA
论文数:
0
引用数:
0
h-index:
0
HODGESON, JA
CURL, RF
论文数:
0
引用数:
0
h-index:
0
CURL, RF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1966,
45
(10)
: 3760
-
&
[6]
ELECTRONIC-STRUCTURE OF TETRACYANOQUINODIMETHANE (TCNQ) MOLECULE
HERMAN, F
论文数:
0
引用数:
0
h-index:
0
机构:
IBM RES LAB,SAN JOSE,CA 95193
IBM RES LAB,SAN JOSE,CA 95193
HERMAN, F
BATRA, IP
论文数:
0
引用数:
0
h-index:
0
机构:
IBM RES LAB,SAN JOSE,CA 95193
IBM RES LAB,SAN JOSE,CA 95193
BATRA, IP
[J].
PHYSICAL REVIEW LETTERS,
1974,
33
(02)
: 94
-
97
[7]
MULTIPLE-SCATTERING METHOD BASED ON OVERLAPPING ATOMIC SPHERES WITH APPLICATION TO TCNQ MOLECULE
HERMAN, F
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
HERMAN, F
WILLIAMS, AR
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
WILLIAMS, AR
JOHNSON, KH
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
JOHNSON, KH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(09)
: 3508
-
3522
[8]
Johnson K. H., 1973, ADV QUANTUM CHEM, V7, P143
[9]
LIEBERMAN DA, 1973, J CHEM PHYS, V59, P3723
[10]
ESR OF 17O-LABELED NITROGEN DIOXIDE TRAPPED IN A SINGLE CRYSTAL OF SODIUM NITRITE
LUZ, Z
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
LUZ, Z
REUVENI, A
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
REUVENI, A
HOLMBERG, RW
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
HOLMBERG, RW
SILVER, BL
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
SILVER, BL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(09)
: 4017
-
&
←
1
2
3
→
共 22 条
[1]
AB-INITIO MO LCAO UHF CALCULATIONS OF MAGNETIC HYPERFINE INTERACTIONS IN SIGMA-RADICALS ISOTROPIC AND ANISOTROPIC COUPLINGS OF NO2 AND CO2-
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
ALMLOF, J
LUND, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
LUND, A
THUOMAS, KA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
THUOMAS, KA
[J].
CHEMICAL PHYSICS LETTERS,
1974,
28
(02)
: 179
-
181
[2]
MICROWAVE SPECTRUM OF NO2 - FINE STRUCTURE + MAGNETIC COUPLING
BIRD, GR
论文数:
0
引用数:
0
h-index:
0
BIRD, GR
RASTRUPANDERSEN, J
论文数:
0
引用数:
0
h-index:
0
RASTRUPANDERSEN, J
BRANSFORD, JW
论文数:
0
引用数:
0
h-index:
0
BRANSFORD, JW
CURL, RF
论文数:
0
引用数:
0
h-index:
0
CURL, RF
KUNKLE, AC
论文数:
0
引用数:
0
h-index:
0
KUNKLE, AC
HODGESON, JA
论文数:
0
引用数:
0
h-index:
0
HODGESON, JA
JACHE, AW
论文数:
0
引用数:
0
h-index:
0
JACHE, AW
BAIRD, JC
论文数:
0
引用数:
0
h-index:
0
BAIRD, JC
ROSENTHAL, J
论文数:
0
引用数:
0
h-index:
0
ROSENTHAL, J
[J].
JOURNAL OF CHEMICAL PHYSICS,
1964,
40
(11)
: 3378
-
&
[3]
CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .2. NUMERICAL TECHNIQUE AND RESULTS
DANESE, JB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
DANESE, JB
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(08)
: 3071
-
3080
[4]
CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .1. GENERAL THEORY
DANESE, JB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
DANESE, JB
CONNOLLY, JW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
CONNOLLY, JW
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(08)
: 3063
-
3070
[5]
MICROWAVE SPECTRUM OF 14N16O17O
FOSTER, PD
论文数:
0
引用数:
0
h-index:
0
FOSTER, PD
HODGESON, JA
论文数:
0
引用数:
0
h-index:
0
HODGESON, JA
CURL, RF
论文数:
0
引用数:
0
h-index:
0
CURL, RF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1966,
45
(10)
: 3760
-
&
[6]
ELECTRONIC-STRUCTURE OF TETRACYANOQUINODIMETHANE (TCNQ) MOLECULE
HERMAN, F
论文数:
0
引用数:
0
h-index:
0
机构:
IBM RES LAB,SAN JOSE,CA 95193
IBM RES LAB,SAN JOSE,CA 95193
HERMAN, F
BATRA, IP
论文数:
0
引用数:
0
h-index:
0
机构:
IBM RES LAB,SAN JOSE,CA 95193
IBM RES LAB,SAN JOSE,CA 95193
BATRA, IP
[J].
PHYSICAL REVIEW LETTERS,
1974,
33
(02)
: 94
-
97
[7]
MULTIPLE-SCATTERING METHOD BASED ON OVERLAPPING ATOMIC SPHERES WITH APPLICATION TO TCNQ MOLECULE
HERMAN, F
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
HERMAN, F
WILLIAMS, AR
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
WILLIAMS, AR
JOHNSON, KH
论文数:
0
引用数:
0
h-index:
0
机构:
IBM CORP,RES LAB,SAN JOSE,CA 95193
JOHNSON, KH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(09)
: 3508
-
3522
[8]
Johnson K. H., 1973, ADV QUANTUM CHEM, V7, P143
[9]
LIEBERMAN DA, 1973, J CHEM PHYS, V59, P3723
[10]
ESR OF 17O-LABELED NITROGEN DIOXIDE TRAPPED IN A SINGLE CRYSTAL OF SODIUM NITRITE
LUZ, Z
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
LUZ, Z
REUVENI, A
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
REUVENI, A
HOLMBERG, RW
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
HOLMBERG, RW
SILVER, BL
论文数:
0
引用数:
0
h-index:
0
机构:
Isotope Department, Weizmann Institute of Science, Rehotot
SILVER, BL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(09)
: 4017
-
&
←
1
2
3
→