Investigation of non-adiabatic effects for the ro-vibrational spectrum of H3+: the use of a single potential energy surface with geometry-dependent nuclear masses

被引：10

作者：

Jaquet, Ralph ^{[1
]}

Khoma, Mykhaylo V. ^{[1
]}

机构：

[1] Univ Siegen, Theoret Chem, Siegen, Germany

来源：

MOLECULAR PHYSICS | 2018年 / 116卷 / 23-24期

关键词：

Ro-vibrational energies; non-adiabatic calculations; geometry-dependent effective nuclear masses; BORN-OPPENHEIMER APPROXIMATION; MICROHARTREE ACCURACY; ROVIBRATIONAL ANALYSIS; TRIATOMIC MOLECULE; 9000 CM(-1); STATES; ASTRONOMY; BREAKDOWN; H-2(+); REGION;

D O I：

10.1080/00268976.2018.1464225

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 influence of non-adiabatic effects on the ro-vibrational bound states of H-3(+) has been investigated using geometry-dependent reduced masses and only one single potential energy surface. The used potentials (BO electronic energy, adiabatic corrections and relativistic contributions) are based on explicitly correlated wavefunctions. For the first time, several different fully geometry-dependent reduced mass surfaces in three dimensions have been incorporated for the vibrational and rotational contributions. [GRAPHICS] .

引用

页码：3507 / 3518

页数：12

共 53 条

[1] Accurate calculations and assignments of above-barrier states of H3+ up to 15300 cm-1 [J].