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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 Publication | ACTA CHIMICA SINICA |
ISSN | 0567-7351 |
Volume | 59Issue:2Pages:179-184 |
Abstract | A 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. |
Keyword | Highly Symmetrical And Localized Mo Basis Set Fragmental Mos Pmo Theory The Localization Of Molecular Orbital |
Indexed By | SCI |
Language | 英语 |
WOS ID | WOS:000167632500006 |
Publisher | SCIENCE PRESS |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.iccas.ac.cn/handle/121111/77184 |
Collection | 中国科学院化学研究所 |
Corresponding Author | Yu, ZH |
Affiliation | Chinese 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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