Matrix Infrared Spectra and Density Functional Calculations for GaNO,and TINO

Lester Andrews; Mingfei Zhou; Xuefeng Wang

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Matrix Infrared Spectra and Density Functional Calculations for GaNO,and TINO

机译：GaNO和TINO的矩阵红外光谱和密度泛函计算

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Laser-ablated Ga,In,and T1 atoms react with NO during condensation in excess argon at 10K to give one major product,which absorbs at 1578.5 cm~(-1) for Ga,1524.9 cm~(-1) for T1.Infrared spectra of ~(14)N~(16)O,~(15)N~(16)O,~(15)N~(18)O,and mixed isotopic samples show that this product is the metal nitrosyl MNO.Densit functional calculatios provide good agreement for ~3sum GaNO and InNO,but higher level MP2 calculations are required to explain the bent structure and decreased N-O frequency for ~3A" TINO.Model DFT calculations are also reported for Li[NO]and Li[NO]Li.

机译：激光烧蚀后的Ga，In和T1原子在过量氩气中于10K冷凝时与NO反应生成一种主要产物，该产物在1578.5 cm〜（-1）时吸收Ga，在1524.9 cm〜（-1）时吸收。〜（14）N〜（16）O，〜（15）N〜（16）O，〜（15）N〜（18）O的光谱和混合同位素样品表明该产物为金属亚硝酰基MNO。功能计算为〜3sum GaNO和InNO提供了良好的一致性，但是需要更高级别的MP2计算来解释〜3A“ TINO的弯曲结构和降低的NO频率。也报告了Li [NO]和Li [NO]的模型DFT计算李。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2000年第37期|共5页
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Lester Andrews; Mingfei Zhou; Xuefeng Wang;
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中图分类物理化学（理论化学）、化学物理学;
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1. Matrix Infrared Spectra and Density Functional Calculations for GaNO,and TINO [J] . Lester Andrews, Mingfei Zhou, Xuefeng Wang The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第37期

机译：GaNO和TINO的矩阵红外光谱和密度泛函计算
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Matrix Infrared Spectra and Density Functional Calculations for GaNO,and TINO

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