Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA.
J Phys Chem A. 2013 Feb 14;117(6):992-1000. doi: 10.1021/jp301096z. Epub 2012 Apr 11.
Diatomic ZrFe has been spectroscopically investigated for the first time, with the optical spectrum recorded in the range from 13890 cm(-1) to 18870 cm(-1). In the region from 13890 to 17500 cm(-1), a single exceptionally weak vibrational progression is found. Band origins, excited state vibrational frequencies and anharmonicities, excited state lifetimes, and the ground state vibrational interval, ΔG"(1/2), are reported for the five most abundant isotopomers. For the most abundant species, (90)Zr(56)Fe (47.2%), these values are: T(0) = 13931.9(1.2) cm(-1), ω'(e) = 325.05(54) cm(-1), ω'(e)x'(e) = 1.589(40) cm(-1), and ΔG"(1/2) = 452.2 cm(-1). Rotationally resolved studies have revealed ground and excited state rotational constants and Ω values, bond lengths and rotation-vibration constants, giving B(0)" = 0.138786(30) cm(-1) and r(0)" = 1.87685(20) Å for (90)Zr(56)Fe. The ground state and all observed excited states have Ω = 0. On the basis of the short bond length, the ground state of ZrFe is assigned as a nominally sextuply bonded (1)Σ(+) (Ω = 0(+)) state deriving from the 1σ(2)1π(4)2σ(2)1δ(4) electronic configuration. Above 18000 cm(-1), the spectrum becomes much more intense and congested, indicating the onset of electronically allowed transitions in this region.
二聚体 ZrFe 首次被光谱研究，记录了从 13890 cm(-1) 到 18870 cm(-1) 的光光谱。在 13890 到 17500 cm(-1) 的范围内，发现了一个非常弱的单一振动级数。报道了五个最丰富的同位素的带起源、激发态振动频率和非谐性、激发态寿命以及基态振动间隔ΔG"(1/2)。对于最丰富的物种(90)Zr(56)Fe(47.2%)，这些值为：T(0)=13931.9(1.2)cm(-1)，ω'(e)=325.05(54)cm(-1)，ω'(e)x'(e)=1.589(40)cm(-1)，和ΔG"(1/2)=452.2 cm(-1)。旋转分辨研究揭示了基态和激发态的转动常数和Ω值、键长和转动-振动常数，给出了(90)Zr(56)Fe 的 B(0)"=0.138786(30)cm(-1)和 r(0)"=1.87685(20)Å。基态和所有观察到的激发态都有Ω=0。基于短的键长，ZrFe 的基态被指定为一个名义上六重键合的(1)Σ(+)（Ω=0(+)）态，源自 1σ(2)1π(4)2σ(2)1δ(4)电子构型。在 18000 cm(-1)以上，光谱变得更加强烈和混乱，表明在这个区域中电子允许跃迁的开始。
