CAJ | 학술논문

本文凭借多振动模混合下任意维Franck-Condon 重叠积分封闭表示，推导出三维三振动模Franck-Condon重叠积分的解析表示式；基于厄米多项式的级数形式，得到计算三维三振动模Franck-Condon 因子的一般代数表示式。另外，应用Franck-Condon因子的代数表示，研究甲醛光电子能谱的强度分布及振动结构。对于H2 CO＋（Β珟2 A1）←H2 CO（ X珘1 A1）离子化过程，基于ab initio力常数及几何参数，计算Franck－Condon因子，得到光电子能谱的谱线相对强度。结果表明理论模拟得到的光电子能谱与实验上观测到的能谱达到较好的一致；基于光谱模拟使人们能够对实验谱给予合理解释以及对谱峰进行正确归属。
본문빙차다진동모혼합하임의유Franck-Condon 중첩적분봉폐표시，추도출삼유삼진동모Franck-Condon중첩적분적해석표시식；기우액미다항식적급수형식，득도계산삼유삼진동모Franck-Condon 인자적일반대수표시식。령외，응용Franck-Condon인자적대수표시，연구갑철광전자능보적강도분포급진동결구。대우H2 CO＋（Β숙2 A1）←H2 CO（ X주1 A1）리자화과정，기우ab initio력상수급궤하삼수，계산Franck－Condon인자，득도광전자능보적보선상대강도。결과표명이론모의득도적광전자능보여실험상관측도적능보체도교호적일치；기우광보모의사인문능구대실험보급여합리해석이급대보봉진행정학귀속。
On the basis of the closed expression of the Franck-Condon overlap integrals between arbitrary multi-dimensional harmonic oscillators and considering influence of the Duschinsky effects, a more general algebraic expression for the calculation of the three -dimensional three -mode Franck -Condon factors was derived straightforwardly.This algebraic expression was applied to study the photoelectron spectra of H2 CO.Franck-Condon analyses and spectral simulations were carried out on the H2 CO+( B珘2 A1 )←H2 CO( X珘1 A1 ) photoionization processes.The spectral simulations of vibrational structures based on the computed Franck-Condon factors are in excellent agreement with the observed spectra.