Pachucki Krzysztof, Komasa Jacek
Institute of Theoretical Physics, University of Warsaw, Hoza 69, 00-681 Warsaw, Poland.
J Chem Phys. 2009 Apr 28;130(16):164113. doi: 10.1063/1.3114680.
The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective moment of inertia. The resulting radial Schrodinger equation for nuclear motion is solved numerically yielding accurate nonadiabatic energies for all rovibrational levels of the H(2) molecule. Results for states with J < or = 10 are in excellent agreement with previous calculations by Wolniewicz, and for states with J > 10 are new.
双原子分子转动振动能级的主要非绝热修正，是根据核间距的三个函数来表示的：绝热势的修正、有效核质量和有效转动惯量。由此得到的核运动径向薛定谔方程通过数值求解，得出了H₂分子所有转动振动能级的精确非绝热能量。J≤10的态的结果与Wolniewicz之前的计算结果非常吻合，而J>10的态的结果则是新的。
