An empirical formula to estimate off-diagonal adiabatic corrections to rotation-vibrational energy levels

被引：9

作者：

Alijah, Alexander ^{[1
]}

Andrae, Dirk ^{[2
]}

Hinze, Juergen

机构：

[1] Univ Fed Minas Gerais, Dept Fis, ICEx, BR-31270901 Belo Horizonte, MG, Brazil

[2] Free Univ Berlin, Phys & Theoret Chem Inst Chem & Biochem, D-14195 Berlin, Germany

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2010年 / 127卷 / 03期

关键词：

Adiabatic correction; Non-Born-Oppenheimer approach; Rotation-vibrational states; BORN-OPPENHEIMER APPROXIMATION; HYDROGEN MOLECULAR CATION; MICROHARTREE ACCURACY; DIATOMIC-MOLECULES; GROUND-STATE; NONADIABATIC CORRECTIONS; ROVIBRATIONAL ANALYSIS; 9000 CM(-1); H-3(+); SURFACE;

D O I：

10.1007/s00214-009-0710-1

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：

The empirical one-parameter formula proposed by Alijah and Hinze (Philos Trans R Soc Lond A 364:2877, 2006) to estimate the off-diagonal adiabatic energy corrections has been tested systematically on the diatomic molecules for which exact data are known. It was found that the simple formula reproduces at least 90% of the energy shift. The parameter of the model, called c, is dimensionless and approximately independent of the molecule. Thus, the method can be applied to arbitrary molecules, diatomic or polyatomic, using the recommended value c = 0.11 of the parameter.

引用

页码：149 / 155

页数：7

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