Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
J Chem Phys. 2011 Dec 7;135(21):214104. doi: 10.1063/1.3664900.
In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C(+) ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians to represent the wave functions of the states. The optimization of the basis functions is performed with a procedure employing the analytic gradient of the energy with respect to the nonlinear parameters of the Gaussians. The calculations explicitly include the effects due to the finite nuclear mass. The calculated transition energies between the three states are compared to the experimentally derived values. Finally, we present expectation values of some small positive and negative powers of the interparticle distances and contact densities.
本文报道了 C(+) 离子基态和两个激发态的精确非相对论变分计算。我们采用了扩展的、经过良好优化的全电子显式相关高斯基来表示这些态的波函数。基函数的优化是通过一个程序来完成的，该程序采用了能量对高斯非线性参数的解析梯度。计算中明确考虑了核有限质量的影响。计算得到的三个态之间的跃迁能与实验推导值进行了比较。最后，我们给出了一些粒子间距离和接触密度的小正数次幂和小负数次幂的期望值。
