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Rovibrational spectra of nonpolar (N2O)2 and Ar–N2O complexes in the 2v2 overtone region of N2O
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2021-02-04 , DOI: 10.1016/j.jms.2021.111424
Xiang Li , Zhuang Liu , Chuanxi Duan

Rovibrational spectra of Ar–N2O and nonpolar (N2O)2 van der Waals complexes have been recorded from 1157.2 to 1176.7 cm−1 in 2v2 overtone band region of N2O monomer using an external-cavity quantum cascade laser to probe the direct absorption in a slit supersonic jet expansion. One a/b hybrid vibrational band was identified for nonpolar (N2O)2, and one b-type vibrational band for Ar–N2O, respectively. Quantum chemical calculations of vibrational frequencies and infrared intensities of these two complexes were performed at the MP2/aug-cc-pvtz level of theory. The first vibrational band is assigned tentatively as a combination band of the intramolecular symmetric and anti-symmetric in-plane bending modes of nonpolar (N2O)2. The second vibrational band is assigned as an overtone band of the bending mode of Ar–N2O. Precise molecular constants have been derived for these two complexes. The band-origin is located at υ0 = 1168.177584(76) cm−1 for Ar–N2O and υ0 = 1165.218580(54) cm−1 for nonpolar (N2O)2, which shows a blue-shift by 0.0451 cm−1 for Ar-N2O and a red-shift by 2.9139 cm−1 for nonpolar (N2O)2 compared with that of the N2O (0200)-(0000) band, respectively.



中文翻译:

非极性(N的振转光谱2 O)2和Ar-N 2个在2 O络合物v 2 N个泛音区域2 ö

使用外腔量子级联激光在N 2 O单体的2 v 2泛音带区域中记录了Ar–N 2 O和非极性(N 2 O)2范德华配合物的振动光谱,范围为1157.2至1176.7 cm -1。以探测狭缝超音速射流膨胀中的直接吸收。对于非极性(N 2 O)2,确定了一个a / b混合振动带,对于Ar–N 2,确定了一个b型振动带。分别为O。这两种配合物的振动频率和红外强度的量子化学计算是在理论上的MP2 / aug-cc-pvtz水平进行的。第一振动带暂定为非极性(N 2 O)2的分子内对称和反对称平面内弯曲模式的组合带。第二个振动带被指定为Ar–N 2 O弯曲模式的泛音带。已经为这两个络合物推导了精确的分子常数。带区位于υ0对于Ar–N 2 O和 = 1168.177584(76)cm -1υ0 = 1165.218580(54)厘米-1对非极性(N 2 O)2,其示出了蓝移由0.0451厘米-1作为Ar-N 2 O和红移由2.9139厘米-1非极性(N 2 ö )2分别与N 2 O(02 0 0)-(00 0 0)频段的相比较。

更新日期:2021-02-11
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