Open AccessPOTENTIAL ENERGY FUNCTION AND SPECTRUM CONSTANTS FOR THE B″3Πu STATE OF S2
Author(s) -
Yongjian Tang,
Zhao Yong-Kuan,
Zhu Zheng-He,
Yongchun Fu
Publication year - 1998
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.47.1600
Subject(s) - physics , potential energy , atomic physics , gaussian , bond dissociation energy , function (biology) , state (computer science) , limit (mathematics) , dissociation (chemistry) , quantum mechanics , chemistry , molecule , mathematics , mathematical analysis , algorithm , evolutionary biology , biology
A reasonable dissociation limit of B″3Πu state of molecular sulfur (S2) has been derived,and a potential energy curve of B″3Πu and X3Σ-g states of S2 has been calculated by using Gaussian 94 QCISD(T) method and the 6-311++G** basic set function.The murrell-Sorbie potential energy function and spectrum constants are given.Because B″3Πu state overlap extensively with B3Σ-u state in the repulse branch and B″3Πu and X3Σ-g states have the same dissociate limits,they have an overlap in the attract branch.In this paper,the interaction characteristics of B″3Πu,B3Σ-u and X3Σ-g states have also been discussed.