摘要
本文基于Molpro2019程序包,采用单双激发耦合簇方法(CCSD)结合基组cc-pVQZ构建HCP分子的一维势能曲线和二维势能曲面,发现HCP分子面内、面外弯曲振动模式之间的简并现象以及H-C拉伸振动模式对分子势能的重要影响.本文以势能面为基础,首次采用振动多组态自洽场方法(VMCSCF)和振动多参考组态相互作用方法(VMRCI)计算HCP分子的基频、倍频、组合频以及振动能量,频率计算值与实验值吻合较好.拟合绘制出分子的红外和拉曼振动光谱,发现振动模式间的费米共振现象.本文为含磷星际分子的实验和理论研究提供了参考.
In this paper,based on the Molpro2019,the one-dimensional potential energy curves and two-dimensional potential energy surfaces of HCP are constructed by using the single and double excitation coupled cluster method(CCSD)combined with the basis set cc-pVQZ.It is found that the degeneracy between the in-plane and out-of-plane bending vibration modes of HCP molecule and the important influence of the tensile vibration mode on the molecular potential energy.Based on the potential energy surface,the fundamentals,overtones,combination bands and vibration energy of HCP are calculated by the vibrational multiconfiguration self-consistent field method(VMCSCF)and vibrational multireference configuration interaction method(VMRCI).The calculated vibration frequencies are in good agreement with the experimental values.The infrared and Raman spectrum of HCP are further fitted and plotted,and the Fermi resonance between vibration modes is found.This paper provides reference for the experimental and theoretical research of phosphorus-related interstellar molecules.
作者
张佳美
徐建刚
张云光
张思雨
郭甜
陈艳南
ZHANG Jia-Mei;XU Jian-Gang;ZHANG Yun-Guang;ZHANG Si-Yu;GUO Tian;CHEN Yan-Nan(School of Science,Xi an University of Posts and Telecommunications,Xi an 710000,China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2023年第4期112-119,共8页
Journal of Sichuan University(Natural Science Edition)
基金
国家自然科学基金(22103061)
陕西省自然科学基金(2022JQ-569)。
关键词
HCP分子
势能面
振动多参考组态相互作用方法
振动频率
振动光谱
HCP molecule
Potential energy surface
Vibrational multireference configuration interaction method
Vibrational frequency
Vibrational spectrum
作者简介
张佳美(1999-),女,陕西宝鸡人,硕士研究生,研究方向为分子结构与分子光谱.E-mail:jehol0130@163.com;通讯作者:张云光.E-mail:zygsr2010@163.com。
