A density-functional study of the reaction of neutral scandium with water

被引：9

作者：

Guo, JZ

Goodings, JM

机构：

[1] York Univ, Dept Chem, N York, ON M3J 1P3, Canada

[2] York Univ, Ctr Res Mass Spectrometry, N York, ON M3J 1P3, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/S0009-2614(01)00550-4

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：

The ground-state potential energy surface (PES) for the Sc + H2O reaction has been studied at the B3LYP/TZVP and B3LYP/6-311++G(3df, 3pd) levels of theory. The calculations showed that a molecular complex Sc-OH2 forms first, followed by HScOH via hydrogen transfer. HScOH, the lowest point on the PES, can eliminate H-2 to form ScO + H-2. The overall reaction is exothermic and proceeds without any barrier above Sc + H2O. Three additional channels leading to HScO, ScOH and ScH are also analyzed. The effects of using the two different basis sets are discussed. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：169 / 176

页数：8

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