摘要:
采用耦合簇CCSD(T)方法结合系列相关一致基组aug-cc-pVXZ (X=D,T,Q,5)对基态SN?分子离子(X3Σ?)进行了结构优化和单点能扫描计算.用四种方法进行基组外推得到该体系的平衡核间距Re=0.15852 nm,谐振频率ωe=948.05 cm?1,离解能De=3.934 eV均与实验数据符合得很好.对单点能扫描结果用9参数Murrell-Sorbie势能函数进行了最小二乘拟合,得到了体系的解析势能函数表达式,并进一步推导出了体系的力常数和光谱常数.拟合所得势能曲线准确地再现了SN?分子离子的离解能和平衡结构特征.通过求解核运动的径向薛定谔方程,得到了无转动SN?(X3Σ?)的全部振动态,并进一步计算出了各振动能级相应的分子常数.与实验结果及其他理论研究结果的对比表明,本文关于SN?分子离子平衡常数和光谱常数的计算结果达到了较高的精度,能为进一步的实验探测和理论研究提供参考依据.
Abstract:
The molecular structure of the ground electronic state (X3Σ?) of SN?molecular ion has been calculated by using the CCSD(T) method in combination with the correlation-consistent basis sets aug-cc-pVXZ (X=D,T,Q,5). The equilibrium internuclear distance Re, harmonic frequencyωe and dissociation energy De of the molecular ion are derived and are extrapolated to the complete basis set limit. Comparisons of corresponding parameters between this work and those reported previously indicate our results agree well with the experimental data. A reliable potential energy curve is obtained and is perfectly reproduced in the form of the Murrell-Sorbie analytical potential function. We have utilized the potential energy curve to calculate the relevant spectroscopic parameters of the ground state of the system. The vibrational levels and corresponding molecular constants for the X3Σ?state are obtained by solving the radial Schr¨odinger equation of the nuclear motion. Calculations in the present work indicate that an improvement in theoretical computations of SN?molecular ion is achieved.
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