A MRCI PS AND CASSCF STUDY OF THE GROUND-STATE MGO DISSOCIATION-ENERGY

被引：13

作者：

CUESTA, IG ^{[1
]}

DEMERAS, AS ^{[1
]}

GIL, IN ^{[1
]}

机构：

[1] UNIV VALENCIA,DEPT QUIM FIS,DR MOLINER 50,E-46100 BURJASSOT,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 186卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(91)90196-G

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：

Ab initio calculations at CASSCF and MRCI PS levels are used to determine the dissociation energy for the X 1-SIGMA+ state of MgO, which adiabatically dissociates to the ground state 1S(g) of magnesium and to the excited 1D(g) state of oxygen, as well as other spectroscopic parameters. Emphasis is placed upon the problem of properly selecting an adequate active space in CASSCF calculations and upon the improvements obtained in MRCI by selecting perturbatively the most important contributions to the total wavefunction and evaluating the remaining ones only by perturbational methods. Through a procedure based on stabilizing the computed dissociation energy, values of 3.87 eV (MRCI PS) and 4.20 eV (CASSCF) are obtained. These values compare with the experimental value of 3.76 +/- 0.13 eV.

引用

页码：386 / 392

页数：7

共 33 条

[1] LASER-INDUCED FLUORESCENCE AND MICROWAVE-OPTICAL DOUBLE-RESONANCE STUDY OF THE B1-SIGMA+-X1-SIGMA+ SYSTEM OF MAGNESIUM MONOXIDE [J].