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A procedure for constructing a highly localized and symmetrical bond orbital basis set
Yu, ZH; Peng, XQ; Guo, YS; Xuan, ZQ
2001
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume59Issue:2Pages:179-184
AbstractA procedure for constructing a highly localized and symmetrical bond orbital basis set with the pi systems separated off from the sigma frameworks has been developed. It is a four - step procedure: (1) over the opened - shell localized fragment molecular orbital (FMO) basis set [Phi (k), Phi (i), Phi (j)]where Phi (i) is an element of doubly occ. and vacant sigma FMOs, Phi (j) is an element of piFMOs, and Phi (k) is an element of singly occ. FMOs, the conditional RHF computations provide each of the FUL and DSI degrees electronic states of a molecule, such as norbornadiene with a set of the closed - shell FMOs; (2) the symmetrical MOs, Phi (l ')degrees = Sigma a(kl ') Phi (k) (k = 1,2,..., N-s) which have delocalized over the whole molecule, in the DSI degrees substitutes for the unsymmetrical Phi (l) = Sigma a(kl)Phi (k) in FUL state, and those together with other two groups of the unsymmetrical FMOs, Phi (m) = Sigma a(jm) Phi (j) and Phi (n) = Sigma a(in) Phi (i) in the FUL state formed a closed - shell FMO basis set [Phi (n), Phi (m), Phi (l ')degrees] in which each of FMOs Phi (n) and Phi (m) is still localized on its corresponding fragment; (3) based on the basis set [Phi (n), Phi (m), Phi (l ')degrees], the conditional RHF computation for molecule is performed under the following constraint: all F-ij = 0.0 and S-ij = 0.0 (i satisfies j, i is an element of fragment P, j is an element of fragment Q, and P satisfies Q) except for those between Phi (l ')degrees. It provides a molecule, such as norbornadiene, with a highly localized and symmetrical FMO basis set [Phi (n ') , Phi (m ') , Phi (l ') ]; (4) each of the FMOs Phi (n ') , Phi (m ') and Phi (l ') is concentrated on a specific atom or two neighboring atoms using the Perkin procedure at last, and it has correct orbital occupancy.
KeywordHighly Symmetrical And Localized Mo Basis Set Fragmental Mos Pmo Theory The Localization Of Molecular Orbital
Indexed BySCI
Language英语
WOS IDWOS:000167632500006
PublisherSCIENCE PRESS
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77184
Collection中国科学院化学研究所
Corresponding AuthorYu, ZH
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yu, ZH,Peng, XQ,Guo, YS,et al. A procedure for constructing a highly localized and symmetrical bond orbital basis set[J]. ACTA CHIMICA SINICA,2001,59(2):179-184.
APA Yu, ZH,Peng, XQ,Guo, YS,&Xuan, ZQ.(2001).A procedure for constructing a highly localized and symmetrical bond orbital basis set.ACTA CHIMICA SINICA,59(2),179-184.
MLA Yu, ZH,et al."A procedure for constructing a highly localized and symmetrical bond orbital basis set".ACTA CHIMICA SINICA 59.2(2001):179-184.
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