Instituto de Química, Universidade de Brasília, 70919-970 Brasília (DF), Brazil.
J Phys Chem A. 2009 Dec 31;113(52):14691-8. doi: 10.1021/jp904807b.
The main purpose of this paper is to report results of quantum mechanical calculation of the H(2) system using the q-Integral method with correlation corrections to the SCF (Self Consistent Field) wave functions included through the Møller-Plesset second-order perturbation (MP(2)) and Coupled-Cluster (CC) theory. Using the q-Integral method, we evaluated potential energy curves, rovibrational spectroscopy constants, rovibrational spectra, interatomic equilibrium distance and longitudinal static hyper(polarizability). All calculations were carried out through the STO-3G, STO-6G, and double-zeta (DZV) atomic basis set. The q-Integral method was implemented in the source code of the general ab initio quantum chemistry package GAMESS.
本文的主要目的是报告使用 q-积分方法对 H(2)系统进行量子力学计算的结果，该方法包括通过 Møller-Plesset 二级微扰 (MP(2)) 和耦合簇 (CC) 理论将相关校正纳入到自洽场 (SCF) 波函数中。使用 q-积分方法，我们评估了势能曲线、 rovibrational 光谱常数、rovibrational 光谱、原子间平衡距离和纵向静态超极化率。所有计算都是通过 STO-3G、STO-6G 和双 ζ (DZV) 原子基组进行的。q-积分方法是在通用从头算量子化学包 GAMESS 的源代码中实现的。
