Zerilli Frank J, Kuklja Maija M
Research and Technology Department, Naval Surface Warfare Center, Indian Head, Maryland 20640, USA.
J Phys Chem A. 2006 Apr 20;110(15):5173-9. doi: 10.1021/jp0605754.
The mechanical compression curves for the organic molecular crystals 1,1-diamino-2,2-dinitroethylene and beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX) are calculated using the Hartree-Fock approximation to the solutions of the many-body Schrödinger equation for a periodic system as implemented in the computer program CRYSTAL. No correction was made for basis set superposition error. The equilibrium lattice parameters are reproduced to within 1% of reported experimental values. Pressure values on the isotherm also agree well with reported experimental values. To obtain accurate results, the relaxation of all the atomic coordinates as well as the lattice parameters under a fixed volume constraint was required.
使用计算机程序CRYSTAL中实现的针对周期性系统多体薛定谔方程解的哈特里-福克近似，计算了有机分子晶体1,1-二氨基-2,2-二硝基乙烯和β-八氢-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷（β-HMX）的机械压缩曲线。未对基组叠加误差进行校正。平衡晶格参数的重现值与报道的实验值相差在1%以内。等温线上的压力值也与报道的实验值吻合良好。为了获得准确结果，需要在固定体积约束下对所有原子坐标以及晶格参数进行弛豫。
