CAJ | 학술논문

在非Born-Oppenheimer近似条件下，通过数值求解一维含时薛定谔方程，理论模拟了氢分子离子处于不同初始核振动态的库仑爆炸核动能释放谱并探究了氢分子离子发生库仑爆炸时的核动力学。数值结果表明：初始核振动态的选取在很大程度上影响着氢分子离子发生库仑爆炸时的核动力学，且高低振动态的选取分别对其核动力学的影响呈现出相反的变化趋势。
재비Born-Oppenheimer근사조건하，통과수치구해일유함시설정악방정，이론모의료경분자리자처우불동초시핵진동태적고륜폭작핵동능석방보병탐구료경분자리자발생고륜폭작시적핵동역학。수치결과표명：초시핵진동태적선취재흔대정도상영향착경분자리자발생고륜폭작시적핵동역학，차고저진동태적선취분별대기핵동역학적영향정현출상반적변화추세。
The Coulomb explosion kinetic-energy-release spectra of H+2 in various initial vibrational states is theoretically simulated and the nuclear dynamics of H+2 in Coulomb explosion is investigated by nu-merically solving the one-dimensional time-dependent Schr?dinger equation in non Born-Oppenheimer ap-proximation.The numerical results interpret that the nuclear dynamics of H+2 in Coulomb explosion de-pends largely on the selection of the initial vibrational states and the dependency is opposite when the high and low initial vibrational states are selected,respectively.