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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules
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Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules

机译：分子中的价态原子。 7.极化和键电荷对双原子分子光谱常数的影响

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摘要

The polarizable valence-state-atoms-in-molecules (pVSAM) model describes the electron-pair bond in A-B molecules by superposing core-polarized A~+B~-, A~-B~+, and A:B structures, whose weights are determined by electronegativity equalization. The polarizable valence state potential energy curve (pVS-PEC) is derived through the systematic improvement of the valence state potential energy curve (VS-PEC) [Gardner, D. O. N.; von Szentpaly, L. J. Phys. Chem. A 1999, 103, 9313] and is given as U(R) = -[(K_1/R) + (K_2/R~4) + (K_3/R~7)] + (T/R) exp(-λR). The first bracketed term contains the Coulomb, charge-induced dipole, and induced dipole-induced dipole terms, derived from weighted ionic and covalent bond-charge contributions. The potential is tested on a broad variety of homonuclear diatoms and heteronuclear halides and hydrides (a total of 52 molecules). The accuracies of the dimensionless vibration-rotation coupling constant (F) and the anharmonicity constant (G) for the halides of the alkali and coinage metals are significantly better than those of the Morse, Rydberg, simple bond-charge, and Rittner potentials. Adding core polarization to the VS-PEC reduces the average unsigned errors in the spectroscopic constants of 47 diatomic molecules from 17.1% to 7.5% in F and 18.9% to 7.8% in G, whereas those of the Morse potential amount to 32.6% and 31.4%, respectively.
机译：极化态分子内价原子模型（pVSAM）通过重叠核心极化的A〜+ B〜-，A〜-B〜+和A：B结构来描述AB分子中的电子对键权重由电负性均衡确定。极化态的价态势能曲线（pVS-PEC）是通过对价态势能曲线（VS-PEC）的系统改进而得出的[Gardner，D.O.N。; J.O.N.; C.S.M.Chem.Soc。，1993，5，3]。 von Szentpaly，L.J.Phys。化学A 1999，103，9313]，并给出为U（R）=-[（K_1 / R）+（K_2 / R〜4）+（K_3 / R〜7）] +（T / R）exp（-λR ）。第一个带括号的项包含库仑，电荷诱导的偶极子和诱导偶极子引起的偶极子项，它们是从加权的离子和共价键电荷贡献中得出的。在各种各样的同核硅藻以及异核卤化物和氢化物（总共52个分子）上测试了该电势。碱金属和造币金属的卤化物的无量纲振动-旋转耦合常数（F）和非谐常数（G）的精确度显着优于莫尔斯电势，里德伯格电势，简单键合电荷和里特纳电势。在VS-PEC中增加核极化可将47个双原子分子的光谱常数的平均无符号误差从F的17.1％降低到7.5％，G的18.9％降低到7.8％，而摩尔斯电势的分别为32.6％和31.4 ％， 分别。

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