As_nP_(4-n)(n=1-3)分子结构和性质的理论研究

Theoretical Study of Structure and Properies of As_nP_(4-n)(n=1-3) Molecule

为了提供杂原予四面体AsnP4-n（n=1-3）的更多的结构和性质方面的信息，利用B3LYP／6—311＋＋G一理论研究了P4，AsP3，As2P2，As3P和As4分子在气棚的几何体结构并进行了解析振动频率的分析。采用Drnol^3程序在GGA，BLYP／DNP和LDA，PWC／DNP理论水平上研究了五个分子的能量和电离势，通过分析能量得出了五个分子的稳定性是依次减弱；通过比较电离势的大小得出五个分子失电子的能力依次增强。基于统计热力学，求得温度298．15～1000．00K范围五个分子的熵、热熔，焓及吉布斯自由能的大小。

The optimized geometric of P4, AsP3 ,AsaP2, As3P and As4 molecules in the gas phase with B3LYP/6 -311 ＋ ＋ G＊ ＊ level had been studied and the vibrational frequency had been analyzed in order to offer more information of structure and properies of the heteroatom tetrahedra AsnP4-n（n=1-3）. The energies and ionization potentials of five molecules had been calculated with GGA, BLYP/DNP and LDA, PWC/DNP levels by Drool3. The stablity of five molecules was obtained to be gradually weaken through analyzing the energies. The ability of lossing an electron was obtained to be gradually increased through comparing with ionization potentials. Based on the statistical thermodynamic method, the entropy, heat - capacity,enthalpy and free -energy of five molecules with the temperature between 298.15 K and 1000. 00 K had been obtained.