CAJ | 학술논문

提出了一种构造解析势能函数的新方法，得到了一种既适用于中性双原子分子又适用于带电双原子分子离子的解析势能函数。用8种基本类型的双原子分子，即同核中性基态双原子分子H2-X1∑＋g ，同核中性激发态双原子分子C2-d1∑＋u ，同核带电基态双原子分子离子O＋2-X2∏ g ，同核带电激发态双原子分子离子N＋2-B2∑＋u ，异核中性基态双原子分子PuO-X1∑＋g ，异核中性激发态双原子分子PbS-A1∑＋，异核带电基态双原子分子离子（BC ）--X3∏，异核带电激发态双原子分子离子CS＋-A2∏共25个算例对势能函数进行了验证，并与RKR（Rydberg-Klein-Rees）等实验数据进行了比较，计算结果与RK R数据相符性好。
제출료일충구조해석세능함수적신방법，득도료일충기괄용우중성쌍원자분자우괄용우대전쌍원자분자리자적해석세능함수。용8충기본류형적쌍원자분자，즉동핵중성기태쌍원자분자H2-X1∑＋g ，동핵중성격발태쌍원자분자C2-d1∑＋u ，동핵대전기태쌍원자분자리자O＋2-X2∏ g ，동핵대전격발태쌍원자분자리자N＋2-B2∑＋u ，이핵중성기태쌍원자분자PuO-X1∑＋g ，이핵중성격발태쌍원자분자PbS-A1∑＋，이핵대전기태쌍원자분자리자（BC ）--X3∏，이핵대전격발태쌍원자분자리자CS＋-A2∏공25개산례대세능함수진행료험증，병여RKR（Rydberg-Klein-Rees）등실험수거진행료비교，계산결과여RK R수거상부성호。
A new method on constructing analytical potential energy functions is presented ,and an analytical po-tential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is ob-tained .The potential energy function is examined by 25 examples of eight different basic kinds of diatomic mole-cules or ions ,namely homonuclear ground-state for neutral diatomic molecules H 2-X1 ∑ +g ,homonuclear excita-tion-state for neutral diatomic molecule C 2-d1 ∑ +u ,homonuclear ground-state for charged diatomic molecules O +2-X2 ∏ g ,homonuclear excitation-state for charged diatomic molecules N +2-B2 ∑ +u ,heternuclear ground-state for neutral diatomic molecules PuO-X1 ∑ +g ,heternuclear excitation-state neutral diatomic molecular ion PbS-A1 ∑ + , heternuclear ground-state for charged diatomic molecules (BC )-X3 ∏ ,heternuclear excitation-state for charged diatomic molecules CS +-A2 ∏ ,etc .T he theoretical values of the vibrational energy level of molecules calculated by the potential energy function are compared with RKR (Rydberg-Klein-Rees)or experimental data .As a conse-quence ,all the results are in high-precision consistent with RKR data .