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SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .4. ELECTRON-DENSITIES, SPECTROSCOPIC CONSTANTS AND PROTON AFFINITIES OF SOME SMALL MOLECULES
被引:27
作者
:
HEIJSER, W
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
HEIJSER, W
[
1
]
VANKESSEL, AT
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
VANKESSEL, AT
[
1
]
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
[
1
]
机构
:
[1]
FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
来源
:
CHEMICAL PHYSICS
|
1976年
/ 16卷
/ 04期
关键词
:
D O I
:
10.1016/0301-0104(76)80083-3
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:371 / 379
页数:9
相关论文
共 37 条
[1]
[Anonymous], 1961, MATH COMPUT
[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]
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
[5]
MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, AND N2CH2
[J].
BONACCOR.R
论文数:
0
引用数:
0
h-index:
0
BONACCOR.R
;
SCROCCO, E
论文数:
0
引用数:
0
h-index:
0
SCROCCO, E
;
TOMASI, J
论文数:
0
引用数:
0
h-index:
0
TOMASI, J
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(10)
:5270
-&
[6]
ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH
[J].
CADE, PE
论文数:
0
引用数:
0
h-index:
0
CADE, PE
;
HUO, WM
论文数:
0
引用数:
0
h-index:
0
HUO, WM
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(02)
:614
-&
[7]
ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS
[J].
CADE, PE
论文数:
0
引用数:
0
h-index:
0
CADE, PE
;
SALES, KD
论文数:
0
引用数:
0
h-index:
0
SALES, KD
;
WAHL, AC
论文数:
0
引用数:
0
h-index:
0
WAHL, AC
.
JOURNAL OF CHEMICAL PHYSICS,
1966,
44
(05)
:1973
-&
[8]
AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
[J].
CLEMENTI, E
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, E
.
IBM JOURNAL OF RESEARCH AND DEVELOPMENT,
1965,
9
(01)
:2
-&
[9]
TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE
[J].
CONNOLLY, JW
论文数:
0
引用数:
0
h-index:
0
CONNOLLY, JW
;
SABIN, JR
论文数:
0
引用数:
0
h-index:
0
SABIN, JR
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(11)
:5529
-&
[10]
MOLECULAR SCHRODINGER EQUATION .8. A NEW METHOD FOR EVALUATION OF MULTIDIMENSIONAL INTEGRALS
[J].
CONROY, H
论文数:
0
引用数:
0
h-index:
0
CONROY, H
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(12)
:5307
-&
←
1
2
3
4
→
共 37 条
[1]
[Anonymous], 1961, MATH COMPUT
[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]
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
[5]
MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, AND N2CH2
[J].
BONACCOR.R
论文数:
0
引用数:
0
h-index:
0
BONACCOR.R
;
SCROCCO, E
论文数:
0
引用数:
0
h-index:
0
SCROCCO, E
;
TOMASI, J
论文数:
0
引用数:
0
h-index:
0
TOMASI, J
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
52
(10)
:5270
-&
[6]
ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH
[J].
CADE, PE
论文数:
0
引用数:
0
h-index:
0
CADE, PE
;
HUO, WM
论文数:
0
引用数:
0
h-index:
0
HUO, WM
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(02)
:614
-&
[7]
ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS
[J].
CADE, PE
论文数:
0
引用数:
0
h-index:
0
CADE, PE
;
SALES, KD
论文数:
0
引用数:
0
h-index:
0
SALES, KD
;
WAHL, AC
论文数:
0
引用数:
0
h-index:
0
WAHL, AC
.
JOURNAL OF CHEMICAL PHYSICS,
1966,
44
(05)
:1973
-&
[8]
AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
[J].
CLEMENTI, E
论文数:
0
引用数:
0
h-index:
0
CLEMENTI, E
.
IBM JOURNAL OF RESEARCH AND DEVELOPMENT,
1965,
9
(01)
:2
-&
[9]
TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE
[J].
CONNOLLY, JW
论文数:
0
引用数:
0
h-index:
0
CONNOLLY, JW
;
SABIN, JR
论文数:
0
引用数:
0
h-index:
0
SABIN, JR
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(11)
:5529
-&
[10]
MOLECULAR SCHRODINGER EQUATION .8. A NEW METHOD FOR EVALUATION OF MULTIDIMENSIONAL INTEGRALS
[J].
CONROY, H
论文数:
0
引用数:
0
h-index:
0
CONROY, H
.
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(12)
:5307
-&
←
1
2
3
4
→