Reactivity of Sc+(3D,1D) and V+(5D,3F):: Reaction of Sc+ and V+ with water

被引：99

作者：

Irigoras, A ^{[1
]}

Fowler, JE ^{[1
]}

Ugalde, JM ^{[1
]}

机构：

[1] Euskal Herriko Unibertsitatea, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1999年 / 121卷 / 03期

关键词：

D O I：

10.1021/ja9805829

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The study of the reaction of water with the early first-row transition metal ions has been completed in this work, in both high- and low-spin states. In agreement with experimental observations, the only exothermic products are the low-lying states MO+ + H-2; formation of other endothermic products is also examine. An in-depth analysis of the reaction paths leading to each of the observed products is given, including various minima and several important transition states. All results have been compared with existing experimental data and our earlier work covering the Ti+ + H2O reaction in order to observe existent trends for the early first-row transition metal ions.

引用

页码：574 / 580

页数：7

共 39 条

[1]

[Anonymous], RECENT ADV DENSITY 2

[2] BOND-ENERGY BOND ORDER RELATIONS IN TRANSITION-METAL BONDS - VANADIUM [J].

ARISTOV, N ;

ARMENTROUT, PB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (14) :4065-4066

[3]

ARMENTROUT PB, 1990, ANNU REV PHYS CHEM, V41, P313

[4] CHEMISTRY OF EXCITED ELECTRONIC STATES [J].

ARMENTROUT, PB .

SCIENCE, 1991, 251 (4990) :175-179

[5] STRUCTURE OF CO(H-2)N(+) CLUSTERS, FOR N=1-6 [J].

BAUSCHLICHER, CW ;

MAITRE, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (11) :3444-3447

[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[7] KINETIC AND ELECTRONIC-ENERGY DEPENDENCE OF THE REACTIONS OF SC+ AND TI+ WITH D2O [J].

CHEN, YM ;

CLEMMER, DE ;

ARMENTROUT, PB .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (44) :11490-11498

[8] KINETIC AND ELECTRONIC-ENERGY DEPENDENCE OF THE REACTION OF V+ WITH D2O [J].

CLEMMER, DE ;

CHEN, YM ;

ARISTOV, N ;

ARMENTROUT, PB .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (31) :7538-7544

[9] REACTIONS OF SCO+, TIO+, AND VO+ WITH D2 - M+-OH BOND-ENERGIES AND EFFECTS OF SPIN CONSERVATION [J].

CLEMMER, DE ;

ARISTOV, N ;

ARMENTROUT, PB .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (03) :544-552

[10] SOLVATION OF TRANSITION-METAL IONS BY WATER - SEQUENTIAL BINDING-ENERGIES OF M(+)(H2O)(X), (X=1-4) FOR M=TI TO CU DETERMINED BY COLLISION-INDUCED DISSOCIATION [J].

DALLESKA, NF ;

HONMA, K ;

SUNDERLIN, LS ;

ARMENTROUT, PB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (08) :3519-3528

← 1 2 3 4 →