Third‐order many‐body perturbation theory for the ground state of the carbon monoxide molecule
作者： Rodney J. Bartlett , Stephen Wilson , David M. Silver
关键词: Ground state 、 Rayleigh quotient 、 State function 、 Padé approximant 、 Configuration interaction 、 Wave function 、 Chemistry 、 Perturbation theory (quantum mechanics) 、 Basis set 、 Quantum mechanics
摘要: Many-body perturbation calculations have been performed for the ground state of carbon monoxide molecule at its equilibrium internuclear separation. The are complete through third order within algebraic approximation; i.e., functions parameterized by expansion in a finite basis set. All two-, three-, and four-body terms rigorously determined, many-body effects found to be very important. A detailed comparison is made with previously reported configuration interaction study. Pade approximants energy constructed. perturbative wave function used Rayleigh quotient produce upper bounds electronic energy.
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