Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride†
Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride†
复制标题
DOI：
10.1002/qua.22022
复制
发表时间：
2009
影响因子：
2.2
通讯作者：
O. Sode;M. Keçeli;S. Hirata;K. Yagi
中科院分区：
文献类型：
--
作者：
O. Sode;M. Keçeli;S. Hirata;K. Yagi
基于截断的分子晶体能量多体展开的线性标度电子相关方法已被应用于固体氟化氢。采用无限长周期一维锯齿形氢键链模型模拟了固体的红外和/或拉曼主动振动、声子色散和非弹性中子散射（INS）的能量、结构、谐波和非谐波频率。Hartree-Fock、二阶Moller-Plesset（MP2）、耦合簇单重和双重（CCSD）以及带非迭代三重校正（CCSD（T））的CCSD方法已与aug-cc- pVDZ和aug-cc-pVTZ基组相结合，在某些情况下，还与基组叠加误差的平衡校正相结合。计算得到的结构参数与观测值在0.1- 0.2A范围内有一定程度的一致性，由振动MP2得到的非简谐频率与观测值一致
A linear-scaling electron-correlation method based on a truncated many-body expansion of the energies of molecular crystals has been applied to solid hydrogen fluoride. The energies, structures, harmonic, and anharmonic frequencies of the infrared- and/or Raman-active vibrations, phonon dispersions, and inelastic neutron scattering (INS) of the solid have been simulated employing an infinite, periodic, one- dimensional zigzag hydrogen-bonded chain model. The Hartree-Fock, second-order Moller-Plesset (MP2), coupled-cluster singles and doubles (CCSD), and CCSD with a noniterative triples correction (CCSD(T)) methods have been combined with the aug-cc- pVDZ and aug-cc-pVTZ basis sets and, in some instances, the counterpoise corrections of the basis-set superposition errors. The computed structural parameters agree with the observed within 0.1- 0.2 A and a few degrees, and the anharmonic frequencies obtained by vibrational MP2 allowing two-phonon couplings reproduce the observed frequencies