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利用YAG激光器输出的四倍频激光对三乙胺分子的共振增强双光子电离过程进行了研究,获得了三乙胺分子的飞行时间质谱,母体离子及碎片离子信号达29种之多.对碎片离子(C2H5)2N+CH4(86+)异常漂移做了分析,发现了异常漂移是由于离子信号强度过强时,86+之前的25种离子对其25次瞬间减速效应强于之后的3种离子对其3次瞬间加速效应造成的. 相似文献
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Potential energy curves (PECs) for the ground state (X2∑+) and the four excited electronic states (A2∏, B2∏, C2∑+, 4∏) of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction (MRCI) approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑+, A2∏, B2∏, C2∑+ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero (J = 0) by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other. 相似文献
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利用YAG激光器输出的四倍频激光对三乙胺分子的共振增强双光子电离过程进行了研究,获得了三乙胺分子的飞行时间质谱,母体离子及碎片离子信号达29种之多.对碎片离子86+离子 异常漂移做了分析,发现了异常漂移是由于离子信号强度过强时, 86+离子之前的25种离子对其27次瞬间减速效应强于之后的3种离子对其3次瞬间加速效应造成的. 相似文献
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Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other. 相似文献
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应用舍Davidson修正的多参考组态相互作用(MRCI)方法,在aug-cc-pVTZ基组水平上对HF基态及最低的多个单重和三重电子激发态进行了势能扫描计算.结合群论原理及分子的离解极限,分析了电子态势能曲线的特征,得出激发态B1S+对应的离解极限为H++F-(1S).基于势能曲线,数值求解核运动的径向Schrodinge方程,得到J=0时束缚电子态X1S+,B1S+,C1P和D1S+的振动能级和转动常数,继而进行数据拟合得到电子态的光谱常数,基态X1S+:ωe=4146.94 cm-1,ωeze=88.08 cm-1,Be=21.22 cm-1,a=0.785 cm-1;B1S+态:ωe=1131.37 cm-1,ωexe=17.28 cm-1,Be=3.96 cm-1,ae=0.0215 cm-1,C1P态:ωe=2696.37 cm-1,ωexe=73.43 cm-1,Be=15.91 cm-1,ae=0.776 cm-1,D1S+态:ωe=3104.22 cm-1,ωexe=118.92 cm-1,Be=17.25 cm-1,ae=0.992 cm-1,拟合结果与实验值吻合的较好. 相似文献
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应用含Davidson修正的多参考组态相互作用(MRCI)方法, 在aug-cc-pVTZ基组水平上对HF基态及最低的多个单重和三重电子激发态进行了势能扫描计算. 结合群论原理及分子的离解极限, 分析了电子态势能曲线的特征, 得出激发态B1对应的离解极限为H++F-(1S). 基于势能曲线, 数值求解核运动的径向Schrödinger方程, 得到J=0时束缚电子态X1, B1C1和D1的振动能级和转动常数, 继而进行数据拟合得到电子态的光谱常数, 基态X1e=4146.94 cm-1, exe =88.08 cm-1, e=21.22 cm-1, e=0.785 cm-1; B1态:e=1131.37 cm-1,exe =17.28 cm-1, e=3.96 cm-1, e=0.0215 cm-1, C1态e=2696.37 cm-1, exe =73.43 cm-1, e=15.91 cm-1, e=0.776 cm-1, D1态e=3104.22 cm-1, exe =118.92 cm-1, e=17.25cm-1, e=0.992cm-1, 拟合结果与实验值吻合的较好. 相似文献
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