An ab initio potential energy surface and vibrational energy levels of HXeBr

被引：0

作者：

Zheng Guo Huanga En Cui Yanga Dai Qian Xieb a Chemistry and Life Science CollegeTianjin Normal UniversityTianjin China b Institute of Theoretical and Computational ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing China ^{[300387
,210093
]}

机构：

来源：

ChineseChemicalLetters | 2008年 / 05期

关键词：

HXeBr; Vibrational energy level; Potential energy surface;

D O I：

暂无

中图分类号：

O611.3 [性质];

学科分类号：

070301 ; 081704 ;

摘要：

<正>A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points.These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction(icMRCI+Q)and large basis sets.The stabilities and dissociation barriers are identified from the potential energy surfaces.The three-body dissociation channel is found to be the dominate dissociation channel for HXeBr. Based on the obtained potentials,low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.

引用

页码：627 / 630

页数：4

共 50 条

[31] Ab initio Potential Energy Surface and Microwave Spectra of Ne-CO2 [J].

Xie Chang-Jian ;

Chen Rong ;

Zhu Hua ;

Xie Dai-Qian .

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2009, 30 (09) :1851-1855

[32] Ab initio potential energy surface and rovibrational energies of H2F+ [J].

Gutle, C. ;

Coudert, L. H. .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2012, 273 :44-49

[33] Ab initio study of the CH3NO2 rearrangement potential energy surface [J].

Tian, Q ;

Hu, WF ;

He, TJ ;

Chen, DM ;

Liu, FC .

CHINESE JOURNAL OF CHEMICAL PHYSICS, 2002, 15 (05) :367-374

[34] Vibrational energy levels of the S0 and S1 states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix [J].

Xie, Changjian ;

Guan, Yafu ;

Yarkony, David R. ;

Guo, Hua .

MOLECULAR PHYSICS, 2021, 119 (21-22)

[35] Ab initio MO study of potential energy surface of NH2 with CN reaction [J].

Du, B ;

Zhang, WC .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (08) :1827-1843

[36] Ab initio potential energy surface and rovibrational spectra of Xe-N2O [J].

Chen, JX ;

Zhu, H ;

Xie, DQ ;

Yan, GS .

ACTA CHIMICA SINICA, 2004, 62 (01) :5-9

[37] Ab initio studies of the C2H2BN potential energy surface [J].

Xu, HY ;

Saebo, S ;

Pittman, CU .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 621 (03) :189-209

[38] Ab initio potential energy surface for HeF2 in its ground electronic state [J].

Lourderaj, U ;

Sathyamurthy, N .

CHEMICAL PHYSICS, 2005, 308 (03) :277-284

[39] Ab initio potential energy surface and rovibrational spectra of He-N2O [J].

Zhu, H ;

Li, J ;

Xie, DQ ;

Yan, GS .

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2002, 23 (11) :2137-2141

[40] Potential energy surface and vibrational spectrum of OCS [J].

Lu, YH ;

Zhou, YZ ;

Xie, DQ ;

Yan, GS .

ACTA CHIMICA SINICA, 2000, 58 (12) :1516-1521

← 1 2 3 4 5 →