Geometries and vibrational frequencies for calcium and strontium radical salts of H, F, Cl, Br, I, OH, SH, CN, NC, CCH, NNN, NCO, NCS, NH2, CH3, OCH3, SCH3, HCOO, CH3COO, HCONH and HCONCH3

被引：24
|
作者：
Chan, WT [1 ]
Hamilton, IP [1 ]
机构：
[1] Wilfrid Laurier Univ, Dept Chem, Waterloo, ON N2L 3C5, Canada
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 297卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(98)01106-3
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：
Geometries and vibrational frequencies for the ground states of a variety of metal-ligand alkaline earth radical salts of calcium and strontium are computed using the B3LYP density functional method with 6-31 + + G** and DZVP basis sets. Ligands considered are both monodentate (H, F, Cl, Br, I, OH, SH, CN, NC, CCH, NNN, NCO, NCS, NH2, CH3, OCH3, SCH3) and bidentate (HCOO, CH3COO, HCONH, HCONCH3) species that have been studied in the gas phase. (C) 1998 Elsevier Science B.V. All rights reserved.
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收藏
页码：217 / 224
页数：8
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