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

[11] HIGH-TEMPERATURE PHOTOELECTRON-SPECTROSCOPY - THE VANADIUM MONOXIDE MOLECULE [J].

DYKE, JM ;

GRAVENOR, BWJ ;

HASTINGS, MP ;

MORRIS, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (21) :4613-4617

[12] STATE-SPECIFIC REACTIONS OF ATOMIC TRANSITION-METAL IONS WITH H-2, HD, AND D2 - EFFECTS OF D-ORBITALS ON CHEMISTRY [J].

ELKIND, JL ;

ARMENTROUT, PB .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (08) :2037-2045

[13]

Frisch M.J., 2016, GAUSSIAN 16

[14]

GLENDENING AE, NBO VERSION 3 1

[15] OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION [J].

GODBOUT, N ;

SALAHUB, DR ;

ANDZELM, J ;

WIMMER, E .

CANADIAN JOURNAL OF CHEMISTRY, 1992, 70 (02) :560-571

[16] CHEMISTRY AND KINETICS OF PRIMARY REACTIONS OF TI+ WITH H2O, NH3, CH3OH, C2H4, AND C3H6 AT THERMAL ENERGIES [J].

GUO, BC ;

KERNS, KP ;

CASTLEMAN, AW .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (12) :4879-4883

[17] Hydration and water exchange of zinc(II) ions. Application of density functional theory [J].

Hartmann, M ;

Clark, T ;

vanEldik, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (33) :7843-7850

[18] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384

[19] On the dissociation energy of Ti(OH2)(+). An MCSCF, CCSD(T), and DFT study [J].

Irigoras, A ;

Ugalde, JM ;

Lopez, X ;

Sarasola, C .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1996, 74 (10) :1824-1829

[20] On the reactivity of Ti+(4F,2F).: Reaction of Ti+ with OH2 [J].

Irigoras, A ;

Fowler, JE ;

Ugalde, JM .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (01) :293-300

← 1 2 3 4 →