原子与分子物理学报2018，Vol.35Issue(2)：193-200,8.DOI:10.3969/j.issn.1000-0364.2018.02.004
Ne-HCN体系v3正则模下红外谱的理论研究
The theoretical study of the infrared spectra for Ne-HCN in the v3normal-mode vibration of HCN
摘要
Abstract
The potential energy surface(PES)and the infrared spectrum involving anti-symmetric stretching vibration of the monomer HCN molecule are investigated systematically.Calculations have been performed using single and double excitation couple-cluster theory CCSD(T).The augmented correlation-consistent polarized valence quadruple-zeta basis set(aug-cc-PVQZ)with an additional(3s3p2d2f1g)set of bond functions are used to calculate the interaction potential of system.The three-dimensional PES of the Ne-HCN system is a-chieved by interpolating along Q3using a six-order polynomial to the seven two-dimensional potential energy surfaces corresponding to the different Q3coordinates with the fixed center of mass of HCN.Two vibrationally av-eraged potentials of the complex with HCN molecule at both the ground(v3=0)and the first vibrational excit-ed states(v3=1)are generated based on the three-dimensional PES with the adiabatic approximation.The two vibrational adiabatic surfaces are further used to calculate the bound rovibrational states and the infrared spectrum for the complexes.Each potential is characterized by a global linear minimum and a T-shaped mini-mum.For the Ne-HCN complex,the global minimum of the ground state locates at R =8.04 a0with a depth of -60.99 cm-1,and the global minimum of the first vibrational excited state locates at R =8.08 a0with a depth of -59.94 cm-1.The 104 infrared transitions frequencies of Ne-HCN and the molecular constants asso-ciated with the v3normal mode of HCN are predicted.关键词
Ne-HCN体系/势能面/v3正则振动/红外光谱Key words
Ne -HCN complex/Potential energy surface/v3normal-mode vibration/Infrared spectra分类
数理科学引用本文复制引用
黄武英,卢悦,沈烨,朱超,段瑞,时春峰,凤尔银..Ne-HCN体系v3正则模下红外谱的理论研究[J].原子与分子物理学报,2018,35(2):193-200,8.基金项目
安徽省自然科学基金(1308085MA14) （1308085MA14）
