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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Equilibrium Structure and HCC Bending Potential Energy Function of ~3A' HCCN
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Equilibrium Structure and HCC Bending Potential Energy Function of ~3A' HCCN

机译：〜3A“ HCCN的平衡结构和HCC弯曲势能函数

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摘要

The molecular parameters of the ground triplet state of cyanocarbene, ~3A" HCCN, have been determined in large-scale ab initio calculations using the coupled-cluster method, RCCSD(T), and basis sets of double through-quintuple-ζ quality. The equilibrium structure of the molecule was found to be planar and bent, with the trans conformation of the HCCN chain and the parameters r_e(HC) = 1.069 A, r_e(CC) = 1.328 A, r_e(CN) = 1.186 A, ∠_e(CCN) = 175.4°. The potential energy function for the HCC bending motion (v_5 mode) was determined to be strongly anharmonic, with the barrier to linearity of 286 cm~(-1). Influence of various electron-correlation effects on the shape of the HCC bending potential energy function is discussed. The rotation-bending energy levels of the HCCN and DCCN molecules were then calculated using a semirigid-bender Hamiltonian. For both molecules, the predicted patterns of rotational transitions in the excited v_5 states agree favorably with the experimental data.
机译：氰基碳烯基三重态的分子参数〜3A“ HCCN已使用耦合簇方法RCCSD（T）和双贯穿五重-ζ质量的基础集在大规模的从头算中确定。发现该分子的平衡结构为平面且弯曲，具有HCCN链的反式构象，参数r_e（HC）= 1.069 A，r_e（CC）= 1.328 A，r_e（CN）= 1.186 A，∠ _e（CCN）= 175.4°。HCC弯曲运动（v_5模式）的势能函数被确定为强非谐波，对线性的势垒为286 cm〜（-1）。各种电子相关效应对讨论了HCC弯曲势能函数的形状，然后用半刚性哈密顿量计算了HCCN和DCCN分子的旋转弯曲能级，对于这两个分子，在v_5激发态的旋转跃迁的预测模式一致与实验数据相吻合。

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