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TO WHAT EXTENT CAN AN INTRINSIC DEFINITION OF A REACTION-PATH BE GIVEN
被引:18
作者
:
NAUTS, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 11,CHIM THEOR LAB,CNRS,ERA 549,F-91405 ORSAY,FRANCE
UNIV PARIS 11,CHIM THEOR LAB,CNRS,ERA 549,F-91405 ORSAY,FRANCE
NAUTS, A
[
1
]
CHAPUISAT, X
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS 11,CHIM THEOR LAB,CNRS,ERA 549,F-91405 ORSAY,FRANCE
UNIV PARIS 11,CHIM THEOR LAB,CNRS,ERA 549,F-91405 ORSAY,FRANCE
CHAPUISAT, X
[
1
]
机构
:
[1]
UNIV PARIS 11,CHIM THEOR LAB,CNRS,ERA 549,F-91405 ORSAY,FRANCE
来源
:
CHEMICAL PHYSICS LETTERS
|
1982年
/ 85卷
/ 02期
关键词
:
D O I
:
10.1016/0009-2614(82)80334-5
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:212 / 219
页数:8
相关论文
共 26 条
[1]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
;
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
;
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
;
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
;
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4652
-4653
[2]
A METHOD TO OBTAIN THE ECKART HAMILTONIAN AND THE EQUATIONS OF MOTION OF A HIGHLY DEFORMABLE POLYATOMIC SYSTEM IN TERMS OF GENERALIZED COORDINATES
[J].
CHAPUISAT, X
论文数:
0
引用数:
0
h-index:
0
机构:
CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN LA NEUVE,BELGIUM
CHAPUISAT, X
;
NAUTS, A
论文数:
0
引用数:
0
h-index:
0
机构:
CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN LA NEUVE,BELGIUM
NAUTS, A
;
DURAND, G
论文数:
0
引用数:
0
h-index:
0
机构:
CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN LA NEUVE,BELGIUM
DURAND, G
.
CHEMICAL PHYSICS,
1981,
56
(01)
:91
-105
[3]
IS THERE ANY PHYSICAL MEANING IN VISUALIZING THE ATOMIC MOTION OF A CONSTRAINED MOLECULE ON A POLYDIMENSIONAL POTENTIAL-ENERGY SURFACE - PROBLEM OF THE MASSES
[J].
CHAPUISAT, X
论文数:
0
引用数:
0
h-index:
0
机构:
Lab. de Chimie Theorique1 1 The Lab. de Chimie Theorique is Assoc. with the C.N.R.S., ERA no. 549., Université de Paris-Sud
CHAPUISAT, X
.
CHEMICAL PHYSICS LETTERS,
1979,
63
(02)
:389
-395
[4]
Choquet-Bruhat Y., 1968, GEOMETRIE DIFFERENTI
[5]
A FORMULATION OF REACTION COORDINATE
[J].
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
FUKUI, K
.
JOURNAL OF PHYSICAL CHEMISTRY,
1970,
74
(23)
:4161
-&
[6]
CONSTITUENT ANALYSIS OF POTENTIAL GRADIENT ALONG A REACTION COORDINATE - METHOD AND AN APPLICATION TO CH4 + T REACTION
[J].
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUKUI, K
;
KATO, S
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KATO, S
;
FUJIMOTO, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUJIMOTO, H
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
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97
(01)
:1
-7
[7]
INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-
[J].
ISHIDA, 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
ISHIDA, K
;
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
;
KOMORNICKI, A
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
KOMORNICKI, A
.
JOURNAL OF CHEMICAL PHYSICS,
1977,
66
(05)
:2153
-2156
[8]
DYNAMICAL STUDY OF MECHANISTIC DETAILS IN ORGANIC REACTIONS .1. 2-STEP STUDY OF ISOMERIZATIONS OF CYCLOPROPANE-TYPE MOLECULES
[J].
JEAN, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
JEAN, Y
;
CHAPUISA.X
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
CHAPUISA.X
.
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:6911
-6920
[9]
THEORETICAL TREATMENT ON BEHAVIOR OF HYDROGEN-BONDED PROTON IN MALONALDEHYDE
[J].
KATO, S
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KATO, S
;
KATO, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KATO, H
;
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
FUKUI, K
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(03)
:684
-691
[10]
DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY
[J].
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
KRISHNAN, R
;
SCHLEGEL, HB
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
SCHLEGEL, HB
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4654
-4655
←
1
2
3
→
共 26 条
[1]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
;
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
;
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
;
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
;
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4652
-4653
[2]
A METHOD TO OBTAIN THE ECKART HAMILTONIAN AND THE EQUATIONS OF MOTION OF A HIGHLY DEFORMABLE POLYATOMIC SYSTEM IN TERMS OF GENERALIZED COORDINATES
[J].
CHAPUISAT, X
论文数:
0
引用数:
0
h-index:
0
机构:
CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN LA NEUVE,BELGIUM
CHAPUISAT, X
;
NAUTS, A
论文数:
0
引用数:
0
h-index:
0
机构:
CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN LA NEUVE,BELGIUM
NAUTS, A
;
DURAND, G
论文数:
0
引用数:
0
h-index:
0
机构:
CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,B-1348 LOUVAIN LA NEUVE,BELGIUM
DURAND, G
.
CHEMICAL PHYSICS,
1981,
56
(01)
:91
-105
[3]
IS THERE ANY PHYSICAL MEANING IN VISUALIZING THE ATOMIC MOTION OF A CONSTRAINED MOLECULE ON A POLYDIMENSIONAL POTENTIAL-ENERGY SURFACE - PROBLEM OF THE MASSES
[J].
CHAPUISAT, X
论文数:
0
引用数:
0
h-index:
0
机构:
Lab. de Chimie Theorique1 1 The Lab. de Chimie Theorique is Assoc. with the C.N.R.S., ERA no. 549., Université de Paris-Sud
CHAPUISAT, X
.
CHEMICAL PHYSICS LETTERS,
1979,
63
(02)
:389
-395
[4]
Choquet-Bruhat Y., 1968, GEOMETRIE DIFFERENTI
[5]
A FORMULATION OF REACTION COORDINATE
[J].
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
FUKUI, K
.
JOURNAL OF PHYSICAL CHEMISTRY,
1970,
74
(23)
:4161
-&
[6]
CONSTITUENT ANALYSIS OF POTENTIAL GRADIENT ALONG A REACTION COORDINATE - METHOD AND AN APPLICATION TO CH4 + T REACTION
[J].
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUKUI, K
;
KATO, S
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KATO, S
;
FUJIMOTO, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUJIMOTO, H
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(01)
:1
-7
[7]
INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-
[J].
ISHIDA, 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
ISHIDA, K
;
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
;
KOMORNICKI, A
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
KOMORNICKI, A
.
JOURNAL OF CHEMICAL PHYSICS,
1977,
66
(05)
:2153
-2156
[8]
DYNAMICAL STUDY OF MECHANISTIC DETAILS IN ORGANIC REACTIONS .1. 2-STEP STUDY OF ISOMERIZATIONS OF CYCLOPROPANE-TYPE MOLECULES
[J].
JEAN, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
JEAN, Y
;
CHAPUISA.X
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
UNIV PARIS S,CNRS,LAB CHIM THEORIQUE,91405 ORSAY,FRANCE
CHAPUISA.X
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1974,
96
(22)
:6911
-6920
[9]
THEORETICAL TREATMENT ON BEHAVIOR OF HYDROGEN-BONDED PROTON IN MALONALDEHYDE
[J].
KATO, S
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KATO, S
;
KATO, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KATO, H
;
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,KYOTO 606,JAPAN
FUKUI, K
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1977,
99
(03)
:684
-691
[10]
DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY
[J].
KRISHNAN, R
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
KRISHNAN, R
;
SCHLEGEL, HB
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
SCHLEGEL, HB
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4654
-4655
←
1
2
3
→