Matrix infrared spectra and density functional calculations for GaNO, InNO, and TlNO

被引：14
|
作者：
Andrews, L
Zhou, MF
Wang, XF
机构：
[1] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA
[2] Fudan Univ, Laser Chem Inst, Shanghai, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 37期
关键词：
D O I：
10.1021/jp001579q
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：
Laser-ablated Ga, In, and T1 atoms react with NO during condensation in excess argon at 10 K to give one major product, which absorbs at 1578.5 cm(-1) for Ga, 1524.9 cm(-1) for In, and 1454.6 cm(-1) for T1. Infrared spectra of (NO)-N-14-O-16, (NO)-N-15-O-16, (NO)-N-15-O-18, and mixed isotopic samples show that this product is the metal nitrosyl MNO. Density functional calculations provide good agreement for (3)Sigma(-) GaNO and InNO, but higher level MP2 calculations are required to explain the bent structure and decreased N-O frequency for (3)A " TINO. Model DFT calculations are also reported for Li[NO] and Li[NO]Li.
引用
收藏
页码：8475 / 8479
页数：5
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