Potential energy curve of Be2 in its ground electronic state

被引：34

作者：

Spirko, V ^{[1
]}

机构：

[1] Acad Sci Czech Republic, Inst Organ Chem & Biochem, Dept Mol Modeling, CR-16610 Prague 6, Czech Republic

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2006年 / 235卷 / 02期

关键词：

(1)Sigma(+)(g) state of Be-2; MR-CI ab initio potentials; reduced potential curves; rovibrational energies; dissociation energy;

D O I：

10.1016/j.jms.2005.11.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The potential energy curve of Be-2 in its (1)Sigma(+)(g) ground electronic state is constructed by morphing accurate MR-CI ab initio potentials from the literature to available experimental ro-vibrational data within the framework of the reduced potential curve (RPC) approach of Jeno and Pliva [Adv. At. Mol. Phys. 19 (1983) 265-307]. The resulting potential energy curves are in close harmony with experiment allowing thus for reliable prediction of the so-far experimentally unprobed part of the molecular potential energy function. (C) 2005 Elsevier Inc. All rights reserved.

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页码：268 / 270

页数：3

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