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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Helectronic, structural, and hyperfine interaction investigastions on rydberg molecules: NH_4,OH_3, and FH_2
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Helectronic, structural, and hyperfine interaction investigastions on rydberg molecules: NH_4,OH_3, and FH_2

机译：对莱德伯格分子NH_4，OH_3和FH_2的H电子，结构和超精细相互作用的研究

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摘要

The geometrical structures of NH_4 and OH_3 were optimized at the MP2 level with the aug-cc-pvdz, aug-cc-pvtz, and aug-cc-pvpz basis set plus s-type diffuse functions. The adiabatic ionization potnetial, barrier height, and dissociation energy of NH_4 and OH_3 were calculated with the above basis set series and were extrapolated to the infinite basis set limit. The theoretical ionization potential of NH_4 was in very good agreement with the experimental value. The N-H bond lengths of NH_4 and NH_4~+ at the infinite basis set limit were obtained by parabolic interpeolation around the equilibrium point. FH_2 was optimized at the UHF, B3LYP, and MP levels. However, only a dissociated ground state was found. The potnetial energy curves and their isotopic counterparts are discussed. Theoretical hyperfine calculations wer eperformed in the gas phase as well as in a neon matrix for NH_4 and OH_3 with a single-reference configuration interaction method (CI) and multireference single- and double-excitastion methods (MRSD), respectively. For FH_2, only gas phase calculations are carried out. The contours of the single occupied orbitals of NH_4 and OH_3 in the gas phase and in the neon matrix are plotted to show their s-type character.
机译：NH_4和OH_3的几何结构在MP2级别上使用aug-cc-pvdz，aug-cc-pvtz和aug-cc-pvpz基础集加上s型扩散函数进行了优化。 NH_4和OH_3的绝热电离势能，势垒高度和离解能通过上述基集系列计算，并外推到无限基集极限。 NH_4的理论电离势与实验值非常吻合。通过在平衡点附近进行抛物线形互穿获得了在无限基集极限处的NH_4和NH_4〜+的N-H键长度。 FH_2已在UHF，B3LYP和MP级别进行了优化。然而，仅发现离解的基态。讨论了势能曲线及其同位素对应物。对于NH_4和OH_3，在气相以及在霓虹灯矩阵中分别使用单参考组态相互作用方法（CI）和多参考单激发和双激发方法（MRSD）进行理论超精细计算。对于FH_2，仅执行气相计算。绘制了气相和霓虹灯矩阵中NH_4和OH_3的单个占据轨道的轮廓，以显示其s型特征。

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