Adiabatic corrections of the helium dimer from exponentially correlated Gaussian functions

被引：45

作者：

Komasa, J ^{[1
]}

Cencek, W ^{[1
]}

Rychlewski, J ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 304卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00292-4

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：

Exponentially correlated Gaussian wavefunctions are employed to compute the adiabatic (the diagonal Born-Oppenheimer) corrections of the helium dimer in its three isotopic forms: He-4(2), (HeHe)-He-3-He-4 and He-3(2). The corrections are evaluated for 0.0 less than or equal to R less than or equal to 15.0 bohr using the Born-Handy method. At equilibrium, the adiabatic correction causes a similar to 0.01 K increase in the absolute value of the interaction energy of He-4(2). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：293 / 298

页数：6

共 31 条

[1] AN EXACT QUANTUM MONTE-CARLO CALCULATION OF THE HELIUM HELIUM INTERMOLECULAR POTENTIAL [J].