Gas‐phase FTIR spectra of the ν6 (B‐type) and the ν4 (C‐type) fundamental bands of S2N2 (D2h) were recorded with a resolution of ≤0.004 cm−1 and the vibrational spectrum of S2N2 (D2h) in solid Ar has been revisited. All IR‐active fundamentals and four combination bands were assigned in excellent agreement with calculated values from anharmonic VPT2 and VCI theory based on (explicitly correlated) coupled‐cluster
在ν的气相FTIR光谱6(B型)和ν 4(C型)的S的基本频带2 Ñ 2(d 2 ħ)记录用的≤0.004-1的分辨率-1和振动光谱固体Ar中S 2 N 2(D 2 h)的含量已被重新研究。所有IR有源基波和四个组合谱带均与基于(显式相关)耦合群集表面的非谐V
PT2和
VCI理论的计算值完全一致。精确的实验振动基态和激发态旋转常数为32 S 214 Ñ 2从ν的振转分析获得6和ν 4基本频带,和精确的零点平均r Ž(ř Ž(SN)= 1.647694(95)埃,α Ž(NSN)= 91.1125(33)度)和半实验平衡结构(- [R è(SN)= 1.64182(33)埃,α è(NSN)= 91.0716(93)°)S的2 ñ 2已经建立。将这些与S 2 N 2的固态结构和相关
硫氮化合物的结构性质以及从头算结构计算的结果进行了比较。