POTENTIAL CURVES AND PREDISSOCIATION RATES FOR THE HEAVY SPECIES HBR2+ AND DBR2+

被引：14

作者：

BANICHEVICH, A ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

HESS, BA ^{[1
]}

VANHEMERT, MC ^{[1
]}

机构：

[1] LEIDEN UNIV,GORLAEUS LABS,DEPT CHEM,2300 RA LEIDEN,NETHERLANDS

来源：

CHEMICAL PHYSICS | 1991年 / 154卷 / 02期

关键词：

AUGER-ELECTRON SPECTRA; DOUBLE PHOTOIONIZATION; CI CALCULATIONS; ENERGY EXTRAPOLATION; GROUND-STATE; CO2+ IONS; SPECTROSCOPY; MOLECULES; HCL2+; DISSOCIATION;

D O I：

10.1016/0301-0104(91)80071-O

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：

Potential energy curves for states of HBr2+ which correlate with the first six dissociation limits are calculated employing multi-reference configuration-interaction (MRD-CI) treatments in a Gaussian AO basis. Tunneling rates for the X 3-SIGMA-, a 1-DELTA and b 1-SIGMA+ vibrational levels in HBr2+ and DBr2+ are calculated as well as predissociation rates for vibrational levels of the a 1-DELTA and b 1-SIGMA+ states resulting from spin-orbit interaction with the repulsive 3-PI state. The spin-orbit coupling elements are evaluated explicitly by employing the Breit-Pauli operator and the MRD-CI wavefunctions.

引用

页码：199 / 209

页数：11

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