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LIMITATIONS OF THE DIATOMICS-IN-MOLECULES (DIM) METHOD WITH NEGLECT OF OVERLAP
被引:14
作者
:
LAST, I
论文数:
0
引用数:
0
h-index:
0
LAST, I
机构
:
来源
:
CHEMICAL PHYSICS
|
1981年
/ 55卷
/ 02期
关键词
:
D O I
:
10.1016/0301-0104(81)85025-2
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:237 / 244
页数:8
相关论文
共 28 条
[1]
PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS
[J].
BOTSCHWINA, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
BOTSCHWINA, P
;
MEYER, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
MEYER, W
.
CHEMICAL PHYSICS,
1977,
20
(01)
:43
-52
[2]
OPTIMIZED DIATOMICS-IN-MOLECULES POTENTIAL ENERGIES FOR H-3 AND H-4
[J].
EAKER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,RICHARDSON,TX 75080
UNIV TEXAS,RICHARDSON,TX 75080
EAKER, CW
;
PARR, CA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,RICHARDSON,TX 75080
UNIV TEXAS,RICHARDSON,TX 75080
PARR, CA
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(12)
:5155
-5160
[3]
OPTIMIZATION OF DIATOMIC STATE MIXING IN DIATOMICS IN MOLECULES THEORY - CHN POTENTIAL-ENERGY SURFACES
[J].
EAKER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
EAKER, CW
;
PARR, CA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
PARR, CA
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(04)
:1322
-1332
[4]
A METHOD OF DIATOMICS IN MOLECULES .2. H3 AND H3+1
[J].
ELLISON, FO
论文数:
0
引用数:
0
h-index:
0
ELLISON, FO
;
PATEL, JC
论文数:
0
引用数:
0
h-index:
0
PATEL, JC
;
HUFF, NT
论文数:
0
引用数:
0
h-index:
0
HUFF, NT
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1963,
85
(22)
:3544
-&
[5]
A METHOD OF DIATOMICS IN MOLECULES .1. GENERAL THEORY AND APPLICATION TO H2O
[J].
ELLISON, FO
论文数:
0
引用数:
0
h-index:
0
ELLISON, FO
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1963,
85
(22)
:3540
-&
[6]
METHOD OF DIATOMICS IN MOLECULES .3. H2X + X2H (X-H,F,CL,BR, + I)
[J].
ELLISON, FO
论文数:
0
引用数:
0
h-index:
0
ELLISON, FO
;
PATEL, JC
论文数:
0
引用数:
0
h-index:
0
PATEL, JC
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1964,
86
(11)
:2115
-&
[7]
FAIST MB, 1979, J CHEM PHYS, V71, P225, DOI 10.1063/1.438120
[8]
VALENCE BOND DIATOMICS-IN-MOLECULES METHOD .2. APPLICATION TO THE VALENCE STATES OF FH2
[J].
FAIST, MB
论文数:
0
引用数:
0
h-index:
0
机构:
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
FAIST, MB
;
MUCKERMAN, JT
论文数:
0
引用数:
0
h-index:
0
机构:
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
MUCKERMAN, JT
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(01)
:233
-254
[9]
AB-INITIO AND SEMIEMPIRICAL STUDY OF MULTIPLE SURFACES AND THEIR ANALYTIC CONTINUATION FOR COLLINEAR F(P-2(3/2), P-2(1-2)+H2-]FH+H
[J].
JAFFE, RL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
JAFFE, RL
;
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
;
GEORGE, TF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
GEORGE, TF
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
63
(08)
:3417
-3424
[10]
Potential-Energy Curves for the X (1)Sigma(+)(g), b(3)Sigma(+)(u), and C (1)Pi(u) States of the Hydrogen Molecule
[J].
Kolos, W.
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Polish Acad Sci, Inst Nucl Res, Warsaw, Poland
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Kolos, W.
;
Wolniewicz, L.
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Nicholas Copernicus Univ, Dept Theoret Phys, Torun, Poland
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Wolniewicz, L.
.
JOURNAL OF CHEMICAL PHYSICS,
1965,
43
(07)
:2429
-2441
←
1
2
3
→
共 28 条
[1]
PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS
[J].
BOTSCHWINA, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
BOTSCHWINA, P
;
MEYER, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER
MEYER, W
.
CHEMICAL PHYSICS,
1977,
20
(01)
:43
-52
[2]
OPTIMIZED DIATOMICS-IN-MOLECULES POTENTIAL ENERGIES FOR H-3 AND H-4
[J].
EAKER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,RICHARDSON,TX 75080
UNIV TEXAS,RICHARDSON,TX 75080
EAKER, CW
;
PARR, CA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,RICHARDSON,TX 75080
UNIV TEXAS,RICHARDSON,TX 75080
PARR, CA
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(12)
:5155
-5160
[3]
OPTIMIZATION OF DIATOMIC STATE MIXING IN DIATOMICS IN MOLECULES THEORY - CHN POTENTIAL-ENERGY SURFACES
[J].
EAKER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
EAKER, CW
;
PARR, CA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
UNIV TEXAS DALLAS,RICHARDSON,TX 75080
PARR, CA
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(04)
:1322
-1332
[4]
A METHOD OF DIATOMICS IN MOLECULES .2. H3 AND H3+1
[J].
ELLISON, FO
论文数:
0
引用数:
0
h-index:
0
ELLISON, FO
;
PATEL, JC
论文数:
0
引用数:
0
h-index:
0
PATEL, JC
;
HUFF, NT
论文数:
0
引用数:
0
h-index:
0
HUFF, NT
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1963,
85
(22)
:3544
-&
[5]
A METHOD OF DIATOMICS IN MOLECULES .1. GENERAL THEORY AND APPLICATION TO H2O
[J].
ELLISON, FO
论文数:
0
引用数:
0
h-index:
0
ELLISON, FO
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1963,
85
(22)
:3540
-&
[6]
METHOD OF DIATOMICS IN MOLECULES .3. H2X + X2H (X-H,F,CL,BR, + I)
[J].
ELLISON, FO
论文数:
0
引用数:
0
h-index:
0
ELLISON, FO
;
PATEL, JC
论文数:
0
引用数:
0
h-index:
0
PATEL, JC
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1964,
86
(11)
:2115
-&
[7]
FAIST MB, 1979, J CHEM PHYS, V71, P225, DOI 10.1063/1.438120
[8]
VALENCE BOND DIATOMICS-IN-MOLECULES METHOD .2. APPLICATION TO THE VALENCE STATES OF FH2
[J].
FAIST, MB
论文数:
0
引用数:
0
h-index:
0
机构:
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
FAIST, MB
;
MUCKERMAN, JT
论文数:
0
引用数:
0
h-index:
0
机构:
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
BROOKHAVEN NATL LAB,DEPT CHEM,UPTON,NY 11973
MUCKERMAN, JT
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(01)
:233
-254
[9]
AB-INITIO AND SEMIEMPIRICAL STUDY OF MULTIPLE SURFACES AND THEIR ANALYTIC CONTINUATION FOR COLLINEAR F(P-2(3/2), P-2(1-2)+H2-]FH+H
[J].
JAFFE, RL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
JAFFE, RL
;
MOROKUMA, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
MOROKUMA, K
;
GEORGE, TF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
GEORGE, TF
.
JOURNAL OF CHEMICAL PHYSICS,
1975,
63
(08)
:3417
-3424
[10]
Potential-Energy Curves for the X (1)Sigma(+)(g), b(3)Sigma(+)(u), and C (1)Pi(u) States of the Hydrogen Molecule
[J].
Kolos, W.
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Polish Acad Sci, Inst Nucl Res, Warsaw, Poland
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Kolos, W.
;
Wolniewicz, L.
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Nicholas Copernicus Univ, Dept Theoret Phys, Torun, Poland
Univ Chicago, Dept Phys, Lab Mol Struct & Spectra, Chicago, IL 60637 USA
Wolniewicz, L.
.
JOURNAL OF CHEMICAL PHYSICS,
1965,
43
(07)
:2429
-2441
←
1
2
3
→