Molecular calculations for HeH+ with two-center correlated orbitals

作者：Dou YuSheng^*; Tang Hong; Bai MingZe

来源：Science in China Series B-Chemistry, 2009, 52(12): 2249-2256.

DOI：10.1007/s11426-009-0100-5

• HeH+
• two-center orbitals
• prolate-spheroidal coordinates
• correlation function

A two-center correlated orbital approach was used to calculate the electronic ground state energy for the HeH+ molecular ion. The wavefunctions were constructed from the exact solution of the Schrodinger equation for the HeH++ problem in prolate-spheroidal coordinates taken together with a Hylleraas type correlation factor. With a simple single term wavefunction, we obtained ground state energy of -2.95308691 hartree without any variational parameters in the calculation. When a two-configuration-state wavefunction was used and effective charges were allowed to be adjusted, we found an energy of -2.97384868 hartree, which is to be compared with -2.97869074 hartree obtained by an 83 term configuration interaction wavefunction or -2.97364338 hartree by an ab initio calculation (at the MP4(SDQ)/6-311++G(3df, 3dp) level) using the well-known "canned" code.

• 出版日期2009-12
• 单位重庆邮电大学