Ab Initio Potential Energy Surface for the (C~)1B1 State of Water Molecule

• 作 者: LinsenZhou;DaiqianXie;
• 机 构: Institute of Theoretical and Computational Chemistry,Key Laboratory of Mesoscopic Chemistry,School o
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　The(C~)1B1 state of H2O is actually part of a complex of three state formed by the excitation of an electron from the outer 1 b orbital of the ground state to a Rydberg 3p orbital.1 Most recently,the use of tuneable single VUV laser excitation technique has facilitated the single photon excitation of H2O and its isotopologues near 124 nm to individual rovibronic levels of the long-lived (C~)1B1 Ryberg state,2-3 but the biggest limitation to understand the predissociation mechanism of this state is the lack of an entirely potential surface(PES).In this work,we focus on the development of an accurate PES for The (C~)1B1 state based on MRCI+Q data computed using MOPRLO,4 which can be used to make predictions of the dynamics.