Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, P.O. Box 64004, Zografou, Athens 157 10, Greece.
J Chem Phys. 2010 Jan 14;132(2):024309. doi: 10.1063/1.3290951.
Thirty two states of the homonuclear neutral diatomic Sc(2) molecule have been studied by multireference methods using basis sets of quadruple quality. For all 30 states resulting from the ground state Sc atoms, Sc((2)D(g))+Sc((2)D(g)), and two out of 80, X (5)Sigma(u) (-) and 1 (3)Sigma(u) (-), issued from the first excited channel Sc((2)D(g))+Sc(a (4)F(g)), we have constructed full potential energy curves and extracted the standard spectroscopic parameters. With the exception of X (5)Sigma(u) (-) and 1 (3)Sigma(u) (-) which are covalently bound, the 30 states related to the ground state Sc atoms are of van der Waals nature with interaction energies of 3-5 kcal/mol at distances of 7-7.5 bohr. For the X (5)Sigma(u) (-) state the proposed D(e) value is 48 kcal/mol, with respect to the adiabatic fragments and with the 1 (3)Sigma(u) (-) state just 380 cm(-1) above it.
三十二个同核中性双原子 Sc(2)分子的状态已通过使用四重质量基组的多参考方法进行了研究。对于源自基态 Sc 原子的所有 30 个状态 Sc((2)D(g))+Sc((2)D(g))，以及源自第一激发通道 Sc((2)D(g))+Sc(a (4)F(g))的 80 个中的两个状态 X (5)Sigma(u) (-)和 1 (3)Sigma(u) (-)，我们构建了全势能曲线并提取了标准光谱参数。除了共价键合的 X (5)Sigma(u) (-)和 1 (3)Sigma(u) (-)之外，与基态 Sc 原子相关的 30 个状态具有范德华性质，在 7-7.5 bohr 的距离处具有 3-5 kcal/mol 的相互作用能。对于 X (5)Sigma(u) (-)状态，建议的 D(e)值为 48 kcal/mol，相对于绝热碎片，而 1 (3)Sigma(u) (-)状态仅比其高 380 cm(-1)。
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