21P state of Be from exponentially correlated Gaussian functions

被引：15

作者：

Komasa, J ^{[1
]}

Rychlewski, J ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Fac Chem, Quantum Chem Grp, PL-60780 Poznan, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00563-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An accurate variational upper bound to the nonrelativistic clamped nucleus energy of the beryllium atom in the 2(1)P state is computed from a 1200-term exponentially correlated Gaussian wavefunction with a Cartesian prefactor. New integrals necessary to evaluate matrix elements are presented. Test calculations were performed on 2(1)P helium and 2(1)P lithium atoms yielding energies which are, respectively, 1 nanohartree and 0.35 microhartree in error. The upper bound to the energy of 2(1)P beryllium amounts to -14.473442016 hartree and the energy extrapolated to the basis set limit is -14.473458(5) hartree. The effect of the finite nuclear mass on the total and excitation energies is also assessed. The predicted excitation energy is 0.193947(7) hartree (42566(2) cm(-1)) in perfect agreement with the experiment. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：185 / 190

页数：6

共 30 条

[1] The 1995 update to the atomic mass evaluation [J].