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THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS
被引:945
作者
:
DURAND, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PAUL SABATIER,LAB PHYS QUANTIQUE,118 ROUTE NARBONNE,F-31077 TOULOUSE,FRANCE
UNIV PAUL SABATIER,LAB PHYS QUANTIQUE,118 ROUTE NARBONNE,F-31077 TOULOUSE,FRANCE
DURAND, P
[
1
]
BARTHELAT, JC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PAUL SABATIER,LAB PHYS QUANTIQUE,118 ROUTE NARBONNE,F-31077 TOULOUSE,FRANCE
UNIV PAUL SABATIER,LAB PHYS QUANTIQUE,118 ROUTE NARBONNE,F-31077 TOULOUSE,FRANCE
BARTHELAT, JC
[
1
]
机构
:
[1]
UNIV PAUL SABATIER,LAB PHYS QUANTIQUE,118 ROUTE NARBONNE,F-31077 TOULOUSE,FRANCE
来源
:
THEORETICA CHIMICA ACTA
|
1975年
/ 38卷
/ 04期
关键词
:
D O I
:
10.1007/BF00963468
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:283 / 302
页数:20
相关论文
共 65 条
[51]
ELECTRON AFFINITIES OF ALKALI ATOMS - MODEL-POTENTIAL CALCULATION
SCHWARZ, WHE
论文数:
0
引用数:
0
h-index:
0
SCHWARZ, WHE
[J].
CHEMICAL PHYSICS LETTERS,
1971,
10
(04)
: 478
-
&
[52]
NEW MODEL POTENTIAL FOR PSEUDOPOTENTIAL CALCULATIONS
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
SIMONS, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(02)
: 756
-
&
[53]
PAULI-FORCE MODEL POTENTIAL FOR SOLIDS
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
机构:
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
SIMONS, G
BLOCH, AN
论文数:
0
引用数:
0
h-index:
0
机构:
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
BLOCH, AN
[J].
PHYSICAL REVIEW B,
1973,
7
(06):
: 2754
-
2761
[54]
PSEUDOPOTENTIAL STUDIES OF WATER AND HYDROGEN-FLUORIDE MOLECULES
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
机构:
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
SIMONS, G
[J].
CHEMICAL PHYSICS LETTERS,
1973,
18
(03)
: 315
-
318
[55]
CORE EFFECTS ON MOLECULAR STRUCTURE
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
SIMONS, G
[J].
CHEMICAL PHYSICS LETTERS,
1971,
12
(02)
: 404
-
&
[56]
Atomic shielding constants
Slater, JC
论文数:
0
引用数:
0
h-index:
0
机构:
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Slater, JC
[J].
PHYSICAL REVIEW,
1930,
36
(01):
: 0057
-
0064
[57]
STEWART RF, 1974, J CHEM SOC F2, V1, P85
[58]
VALENCE ELECTRON STUDIES WITH GAUSSIAN-BASED MODEL POTENTIALS AND GAUSSIAN BASIS FUNCTIONS .3. APPLICATIONS TO 2-VALENCE-ELECTRON SYSTEMS COMPOSED OF COMBINATIONS OF LI, NA, H, OR THEIR UNIPOSITIVE IONS
SWITALSKI, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NOTRE DAME, DEPT CHEM, NOTRE DAME, IN 46556 USA
SWITALSKI, JD
HUANG, JTJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NOTRE DAME, DEPT CHEM, NOTRE DAME, IN 46556 USA
HUANG, JTJ
SCHWARTZ, ME
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NOTRE DAME, DEPT CHEM, NOTRE DAME, IN 46556 USA
SCHWARTZ, ME
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(06)
: 2252
-
2254
[59]
ATOMIC AND MOLECULAR CALCULATIONS WITH PSEUDOPOTENTIAL METHOD .2. EXACT PSEUDOPOTENTIALS FOR LI NA K RB BE+ MG+ CA+ AL++ CU AND ZN+
SZASZ, L
论文数:
0
引用数:
0
h-index:
0
SZASZ, L
MCGINN, G
论文数:
0
引用数:
0
h-index:
0
MCGINN, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(09)
: 3495
-
&
[60]
ENERGY-TERM CALCULATIONS WITH HELLMANN-TYPE PSEUDOPOTENTIAL
SZASZ, L
论文数:
0
引用数:
0
h-index:
0
SZASZ, L
MCGINN, G
论文数:
0
引用数:
0
h-index:
0
MCGINN, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(07)
: 2363
-
&
←
1
2
3
4
5
6
7
→
共 65 条
[51]
ELECTRON AFFINITIES OF ALKALI ATOMS - MODEL-POTENTIAL CALCULATION
SCHWARZ, WHE
论文数:
0
引用数:
0
h-index:
0
SCHWARZ, WHE
[J].
CHEMICAL PHYSICS LETTERS,
1971,
10
(04)
: 478
-
&
[52]
NEW MODEL POTENTIAL FOR PSEUDOPOTENTIAL CALCULATIONS
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
SIMONS, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(02)
: 756
-
&
[53]
PAULI-FORCE MODEL POTENTIAL FOR SOLIDS
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
机构:
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
SIMONS, G
BLOCH, AN
论文数:
0
引用数:
0
h-index:
0
机构:
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
BLOCH, AN
[J].
PHYSICAL REVIEW B,
1973,
7
(06):
: 2754
-
2761
[54]
PSEUDOPOTENTIAL STUDIES OF WATER AND HYDROGEN-FLUORIDE MOLECULES
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
机构:
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
SIMONS, G
[J].
CHEMICAL PHYSICS LETTERS,
1973,
18
(03)
: 315
-
318
[55]
CORE EFFECTS ON MOLECULAR STRUCTURE
SIMONS, G
论文数:
0
引用数:
0
h-index:
0
SIMONS, G
[J].
CHEMICAL PHYSICS LETTERS,
1971,
12
(02)
: 404
-
&
[56]
Atomic shielding constants
Slater, JC
论文数:
0
引用数:
0
h-index:
0
机构:
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Harvard Univ, Jefferson Phys Lab, Cambridge, MA USA
Slater, JC
[J].
PHYSICAL REVIEW,
1930,
36
(01):
: 0057
-
0064
[57]
STEWART RF, 1974, J CHEM SOC F2, V1, P85
[58]
VALENCE ELECTRON STUDIES WITH GAUSSIAN-BASED MODEL POTENTIALS AND GAUSSIAN BASIS FUNCTIONS .3. APPLICATIONS TO 2-VALENCE-ELECTRON SYSTEMS COMPOSED OF COMBINATIONS OF LI, NA, H, OR THEIR UNIPOSITIVE IONS
SWITALSKI, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NOTRE DAME, DEPT CHEM, NOTRE DAME, IN 46556 USA
SWITALSKI, JD
HUANG, JTJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NOTRE DAME, DEPT CHEM, NOTRE DAME, IN 46556 USA
HUANG, JTJ
SCHWARTZ, ME
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NOTRE DAME, DEPT CHEM, NOTRE DAME, IN 46556 USA
SCHWARTZ, ME
[J].
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(06)
: 2252
-
2254
[59]
ATOMIC AND MOLECULAR CALCULATIONS WITH PSEUDOPOTENTIAL METHOD .2. EXACT PSEUDOPOTENTIALS FOR LI NA K RB BE+ MG+ CA+ AL++ CU AND ZN+
SZASZ, L
论文数:
0
引用数:
0
h-index:
0
SZASZ, L
MCGINN, G
论文数:
0
引用数:
0
h-index:
0
MCGINN, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(09)
: 3495
-
&
[60]
ENERGY-TERM CALCULATIONS WITH HELLMANN-TYPE PSEUDOPOTENTIAL
SZASZ, L
论文数:
0
引用数:
0
h-index:
0
SZASZ, L
MCGINN, G
论文数:
0
引用数:
0
h-index:
0
MCGINN, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(07)
: 2363
-
&
←
1
2
3
4
5
6
7
→