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THE VIBRATION SPECTRUM OF H-3+ - A PNO-CI ABINITIO POTENTIAL-ENERGY SURFACE AND ITS ANALYTICAL REPRESENTATION
被引:51
作者
:
BURTON, PG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
BURTON, PG
[
1
]
VONNAGYFELSOBUKI, E
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
VONNAGYFELSOBUKI, E
[
1
]
DOHERTY, G
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
DOHERTY, G
[
1
]
HAMILTON, M
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
HAMILTON, M
[
1
]
机构
:
[1]
UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
来源
:
MOLECULAR PHYSICS
|
1985年
/ 55卷
/ 03期
关键词
:
D O I
:
10.1080/00268978500101521
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:527 / 548
页数:22
相关论文
共 59 条
[1]
PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
AHLRICHS, R
LISCHKA, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
LISCHKA, H
STAEMMLER, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
STAEMMLER, V
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
KUTZELNIGG, W
[J].
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
: 1225
-
1234
[2]
THEORETICAL-STUDY OF H5+ SYSTEM
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,POSTFACH 6380,D-7500 KARLSRUHE,FED REP GER
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,POSTFACH 6380,D-7500 KARLSRUHE,FED REP GER
AHLRICHS, R
[J].
THEORETICA CHIMICA ACTA,
1975,
39
(02):
: 149
-
160
[3]
DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,KAISER STR 12,D-7500 KARLSRUHE,FED REP GER
AHLRICHS, R
DRIESSLER, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,KAISER STR 12,D-7500 KARLSRUHE,FED REP GER
DRIESSLER, F
[J].
THEORETICA CHIMICA ACTA,
1975,
36
(04):
: 275
-
287
[4]
[Anonymous], COMMUNICATION
[5]
AVOIDED INTERSECTION OF POTENTIAL-ENERGY SURFACES - (H+ + H2, H + H+/2) SYSTEM
BAUSCHLI.CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
BAUSCHLI.CW
ONEIL, SV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
ONEIL, SV
PRESTON, RK
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
PRESTON, RK
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
SCHAEFER, HF
BENDER, CF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
BENDER, CF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(03)
: 1286
-
1292
[6]
POWER-SERIES EXPANSIONS OF VIBRATIONAL POTENTIALS .5. RADII OF CONVERGENCE FOR NON-DUNHAM SERIES
BECKEL, CL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW MEXICO,DEPT PHYS & ASTROPHYS,ALBUQUERQUE,NM 87131
UNIV NEW MEXICO,DEPT PHYS & ASTROPHYS,ALBUQUERQUE,NM 87131
BECKEL, CL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(10)
: 4319
-
4320
[7]
POWER-SERIES EXPANSIONS OF VIBRATIONAL POTENTIALS .4. RADII OF CONVERGENCE
BECKEL, CL
论文数:
0
引用数:
0
h-index:
0
BECKEL, CL
ENGELKE, R
论文数:
0
引用数:
0
h-index:
0
ENGELKE, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(11)
: 5199
-
&
[8]
SINGLE-CENTER CONFIGURATION-INTERACTION CALCULATIONS ON GROUND STATE OF H3+
BORKMAN, RF
论文数:
0
引用数:
0
h-index:
0
BORKMAN, RF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(08)
: 3153
-
&
[9]
ON ELECTRONIC ENERGY OF A 1-ELECTRON DIATOMIC MOLECULE NEAR UNITED ATOM
BROWN, WB
论文数:
0
引用数:
0
h-index:
0
BROWN, WB
STEINER, E
论文数:
0
引用数:
0
h-index:
0
STEINER, E
[J].
JOURNAL OF CHEMICAL PHYSICS,
1966,
44
(10)
: 3934
-
&
[10]
BASIS SET REFINEMENT IN THEORETICAL MODELING OF MOLECULAR ELECTRONIC-STRUCTURES
BURTON, PG
论文数:
0
引用数:
0
h-index:
0
BURTON, PG
GRAY, PD
论文数:
0
引用数:
0
h-index:
0
GRAY, PD
SENFF, UE
论文数:
0
引用数:
0
h-index:
0
SENFF, UE
[J].
MOLECULAR PHYSICS,
1982,
47
(04)
: 785
-
809
←
1
2
3
4
5
6
→
共 59 条
[1]
PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
AHLRICHS, R
LISCHKA, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
LISCHKA, H
STAEMMLER, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
STAEMMLER, V
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
KUTZELNIGG, W
[J].
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
: 1225
-
1234
[2]
THEORETICAL-STUDY OF H5+ SYSTEM
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,POSTFACH 6380,D-7500 KARLSRUHE,FED REP GER
UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,POSTFACH 6380,D-7500 KARLSRUHE,FED REP GER
AHLRICHS, R
[J].
THEORETICA CHIMICA ACTA,
1975,
39
(02):
: 149
-
160
[3]
DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,KAISER STR 12,D-7500 KARLSRUHE,FED REP GER
AHLRICHS, R
DRIESSLER, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE,INST PHYS CHEM,KAISER STR 12,D-7500 KARLSRUHE,FED REP GER
DRIESSLER, F
[J].
THEORETICA CHIMICA ACTA,
1975,
36
(04):
: 275
-
287
[4]
[Anonymous], COMMUNICATION
[5]
AVOIDED INTERSECTION OF POTENTIAL-ENERGY SURFACES - (H+ + H2, H + H+/2) SYSTEM
BAUSCHLI.CW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
BAUSCHLI.CW
ONEIL, SV
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
ONEIL, SV
PRESTON, RK
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
PRESTON, RK
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
SCHAEFER, HF
BENDER, CF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LAWRENCE LIVERMORE LAB,LIVERMORE,CA 94550
BENDER, CF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(03)
: 1286
-
1292
[6]
POWER-SERIES EXPANSIONS OF VIBRATIONAL POTENTIALS .5. RADII OF CONVERGENCE FOR NON-DUNHAM SERIES
BECKEL, CL
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW MEXICO,DEPT PHYS & ASTROPHYS,ALBUQUERQUE,NM 87131
UNIV NEW MEXICO,DEPT PHYS & ASTROPHYS,ALBUQUERQUE,NM 87131
BECKEL, CL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(10)
: 4319
-
4320
[7]
POWER-SERIES EXPANSIONS OF VIBRATIONAL POTENTIALS .4. RADII OF CONVERGENCE
BECKEL, CL
论文数:
0
引用数:
0
h-index:
0
BECKEL, CL
ENGELKE, R
论文数:
0
引用数:
0
h-index:
0
ENGELKE, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(11)
: 5199
-
&
[8]
SINGLE-CENTER CONFIGURATION-INTERACTION CALCULATIONS ON GROUND STATE OF H3+
BORKMAN, RF
论文数:
0
引用数:
0
h-index:
0
BORKMAN, RF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(08)
: 3153
-
&
[9]
ON ELECTRONIC ENERGY OF A 1-ELECTRON DIATOMIC MOLECULE NEAR UNITED ATOM
BROWN, WB
论文数:
0
引用数:
0
h-index:
0
BROWN, WB
STEINER, E
论文数:
0
引用数:
0
h-index:
0
STEINER, E
[J].
JOURNAL OF CHEMICAL PHYSICS,
1966,
44
(10)
: 3934
-
&
[10]
BASIS SET REFINEMENT IN THEORETICAL MODELING OF MOLECULAR ELECTRONIC-STRUCTURES
BURTON, PG
论文数:
0
引用数:
0
h-index:
0
BURTON, PG
GRAY, PD
论文数:
0
引用数:
0
h-index:
0
GRAY, PD
SENFF, UE
论文数:
0
引用数:
0
h-index:
0
SENFF, UE
[J].
MOLECULAR PHYSICS,
1982,
47
(04)
: 785
-
809
←
1
2
3
4
5
6
→