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VARIATIONAL TRANSITION-STATE THEORY CALCULATIONS OF THE REACTION-RATES OF F WITH H2, D2, AND HD AND THE INTERMOLECULAR AND INTRAMOLECULAR KINETIC ISOTOPE EFFECTS
被引:109
作者
:
STECKLER, R
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
STECKLER, R
[
1
]
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
TRUHLAR, DG
[
1
]
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
GARRETT, BC
[
1
]
机构
:
[1]
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1985年
/ 82卷
/ 12期
关键词
:
D O I
:
10.1063/1.448585
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:5499 / 5505
页数:7
相关论文
共 35 条
[1]
POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR CHEMICAL F+H2-]FH+H .1. PRELIMINARY SURFACE
[J].
BENDER, CF
论文数:
0
引用数:
0
h-index:
0
BENDER, CF
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
;
ONEIL, SV
论文数:
0
引用数:
0
h-index:
0
ONEIL, SV
;
PEARSON, PK
论文数:
0
引用数:
0
h-index:
0
PEARSON, PK
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(09)
:4626
-&
[2]
F+H2, D2, HD REACTIONS - CHEMICAL LASER DETERMINATION OF PRODUCT VIBRATIONAL-STATE POPULATIONS AND F+HD INTRAMOLECULAR KINETIC ISOTOPE-EFFECT
[J].
BERRY, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WISCONSIN, DEPT CHEM, MADISON, WI 53706 USA
UNIV WISCONSIN, DEPT CHEM, MADISON, WI 53706 USA
BERRY, MJ
.
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(12)
:6229
-6253
[3]
AN IMPROVED POTENTIAL-ENERGY SURFACE FOR F+H2-]HF+H AND H+H'F-]HF+H'
[J].
BROWN, FB
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
BROWN, FB
;
STECKLER, R
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
STECKLER, R
;
SCHWENKE, DW
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
SCHWENKE, DW
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
TRUHLAR, DG
;
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
GARRETT, BC
.
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(01)
:188
-201
[4]
ABINITIO CALCULATION OF REACTION ENERGIES .3. BASIS SET DEPENDENCE OF RELATIVE ENERGIES ON THE FH2 AND H2CO POTENTIAL-ENERGY SURFACES
[J].
FRISCH, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
SANDIA NATL LABS, LIVERMORE, CA 94550 USA
FRISCH, MJ
;
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
机构:
SANDIA NATL LABS, LIVERMORE, CA 94550 USA
BINKLEY, JS
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SANDIA NATL LABS, LIVERMORE, CA 94550 USA
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(04)
:1882
-1893
[5]
Garrett B. C., 1981, POTENTIAL ENERGY SUR, P587
[6]
IMPORTANCE OF QUARTIC ANHARMONICITY FOR BENDING PARTITION-FUNCTIONS IN TRANSITION-STATE THEORY
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
TRUHLAR, DG
.
JOURNAL OF PHYSICAL CHEMISTRY,
1979,
83
(14)
:1915
-1924
[7]
IMPROVED TREATMENT OF THRESHOLD CONTRIBUTIONS IN VARIATIONAL TRANSITION-STATE THEORY
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
;
GREV, RS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
GREV, RS
;
MAGNUSON, AW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
MAGNUSON, AW
.
JOURNAL OF PHYSICAL CHEMISTRY,
1980,
84
(13)
:1730
-1748
[8]
WKB APPROXIMATION FOR THE REACTION-PATH HAMILTONIAN - APPLICATION TO VARIATIONAL TRANSITION-STATE THEORY, VIBRATIONALLY ADIABATIC EXCITED-STATE BARRIER HEIGHTS, AND RESONANCE CALCULATIONS
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
.
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(01)
:309
-317
[9]
VARIATIONAL TRANSITION-STATE THEORY - PRIMARY KINETIC ISOTOPE EFFECTS FOR ATOM TRANSFER-REACTIONS
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(08)
:2559
-2570
[10]
VARIATIONAL TRANSITION-STATE THEORY AND VIBRATIONALLY ADIABATIC TRANSMISSION COEFFICIENTS FOR KINETIC ISOTOPE EFFECTS IN THE CL-H-H REACTION SYSTEM
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
TRUHLAR, DG
;
MAGNUSON, AW
论文数:
0
引用数:
0
h-index:
0
MAGNUSON, AW
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(02)
:1029
-1043
←
1
2
3
4
→
共 35 条
[1]
POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR CHEMICAL F+H2-]FH+H .1. PRELIMINARY SURFACE
[J].
BENDER, CF
论文数:
0
引用数:
0
h-index:
0
BENDER, CF
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
;
ONEIL, SV
论文数:
0
引用数:
0
h-index:
0
ONEIL, SV
;
PEARSON, PK
论文数:
0
引用数:
0
h-index:
0
PEARSON, PK
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(09)
:4626
-&
[2]
F+H2, D2, HD REACTIONS - CHEMICAL LASER DETERMINATION OF PRODUCT VIBRATIONAL-STATE POPULATIONS AND F+HD INTRAMOLECULAR KINETIC ISOTOPE-EFFECT
[J].
BERRY, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WISCONSIN, DEPT CHEM, MADISON, WI 53706 USA
UNIV WISCONSIN, DEPT CHEM, MADISON, WI 53706 USA
BERRY, MJ
.
JOURNAL OF CHEMICAL PHYSICS,
1973,
59
(12)
:6229
-6253
[3]
AN IMPROVED POTENTIAL-ENERGY SURFACE FOR F+H2-]HF+H AND H+H'F-]HF+H'
[J].
BROWN, FB
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
BROWN, FB
;
STECKLER, R
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
STECKLER, R
;
SCHWENKE, DW
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
SCHWENKE, DW
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
TRUHLAR, DG
;
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
GARRETT, BC
.
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(01)
:188
-201
[4]
ABINITIO CALCULATION OF REACTION ENERGIES .3. BASIS SET DEPENDENCE OF RELATIVE ENERGIES ON THE FH2 AND H2CO POTENTIAL-ENERGY SURFACES
[J].
FRISCH, MJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
SANDIA NATL LABS, LIVERMORE, CA 94550 USA
FRISCH, MJ
;
BINKLEY, JS
论文数:
0
引用数:
0
h-index:
0
机构:
SANDIA NATL LABS, LIVERMORE, CA 94550 USA
BINKLEY, JS
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SANDIA NATL LABS, LIVERMORE, CA 94550 USA
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(04)
:1882
-1893
[5]
Garrett B. C., 1981, POTENTIAL ENERGY SUR, P587
[6]
IMPORTANCE OF QUARTIC ANHARMONICITY FOR BENDING PARTITION-FUNCTIONS IN TRANSITION-STATE THEORY
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
TRUHLAR, DG
.
JOURNAL OF PHYSICAL CHEMISTRY,
1979,
83
(14)
:1915
-1924
[7]
IMPROVED TREATMENT OF THRESHOLD CONTRIBUTIONS IN VARIATIONAL TRANSITION-STATE THEORY
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
;
GREV, RS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
GREV, RS
;
MAGNUSON, AW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, CHEM DYNAM LAB, MINNEAPOLIS, MN 55455 USA
MAGNUSON, AW
.
JOURNAL OF PHYSICAL CHEMISTRY,
1980,
84
(13)
:1730
-1748
[8]
WKB APPROXIMATION FOR THE REACTION-PATH HAMILTONIAN - APPLICATION TO VARIATIONAL TRANSITION-STATE THEORY, VIBRATIONALLY ADIABATIC EXCITED-STATE BARRIER HEIGHTS, AND RESONANCE CALCULATIONS
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
.
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(01)
:309
-317
[9]
VARIATIONAL TRANSITION-STATE THEORY - PRIMARY KINETIC ISOTOPE EFFECTS FOR ATOM TRANSFER-REACTIONS
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
TRUHLAR, DG
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1980,
102
(08)
:2559
-2570
[10]
VARIATIONAL TRANSITION-STATE THEORY AND VIBRATIONALLY ADIABATIC TRANSMISSION COEFFICIENTS FOR KINETIC ISOTOPE EFFECTS IN THE CL-H-H REACTION SYSTEM
[J].
GARRETT, BC
论文数:
0
引用数:
0
h-index:
0
GARRETT, BC
;
TRUHLAR, DG
论文数:
0
引用数:
0
h-index:
0
TRUHLAR, DG
;
MAGNUSON, AW
论文数:
0
引用数:
0
h-index:
0
MAGNUSON, AW
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(02)
:1029
-1043
←
1
2
3
4
→