首页> Frontiers in chemistry> Search for Global Minimum Structures of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msubsup><mml:mtext>P</mml:mtext><mml:mrow><mml:mn>2</mml:mn><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math> (<i>n</i> = 1-15) Using xTB-Based Basin-Hopping Algorithm.

Search for Global Minimum Structures of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msubsup><mml:mtext>P</mml:mtext><mml:mrow><mml:mn>2</mml:mn><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn></mml:mrow><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math> (<i>n</i> = 1-15) Using xTB-Based Basin-Hopping Algorithm.

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第一作者： Min,Zhou

第一单位： School of Physics and Electronic Information, Anhui Normal University, Wuhu, China.;The State Key Laboratory and Institute of Elemento-Organic Chemistry, Collage of Chemistry, Nankai University, Tianjin, China.

作者： Min,Zhou ^[1] ; Yicheng,Xu ^[2] ; Yongliang,Cui ^[2] ; Xianyi,Zhang ^[3] ; Xianglei,Kong ^[4]

作者单位： School of Physics and Electronic Information, Anhui Normal University, Wuhu, China.;The State Key Laboratory and Institute of Elemento-Organic Chemistry, Collage of Chemistry, Nankai University, Tianjin, China. ^[1] The State Key Laboratory and Institute of Elemento-Organic Chemistry, Collage of Chemistry, Nankai University, Tianjin, China. ^[2] School of Physics and Electronic Information, Anhui Normal University, Wuhu, China. ^[3] The State Key Laboratory and Institute of Elemento-Organic Chemistry, Collage of Chemistry, Nankai University, Tianjin, China.;Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin, China. ^[4]

关键词 atomic clusters basin-hopping algorithm global optimization phosphorus cluster cations pnicogen bond xTB method

DOI 10.3389/fchem.2021.694156

PMID 34381759

发布时间 2021-08-13

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