Electronic structure and second-order NLO properties of cubane-like transition metal cluster compounds: A density functional theory study

Jiegou Huaxue

Volumn 22, Issue 4, 2003, Pages 481-486

  Sa, Rong Jian ^a   Wu, Ke Chen ^a   Lin, Chen Sheng ^a   Chen, Xi Hua ^a   Liu, Ping ^a   Mang, Chao Yong ^a   Zhuang, Bo Tao ^a  

^a FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

Author keywords

Electronic structure; Second order NLO properties; TDDFT; Transition metal cluster compounds

Indexed keywords

CUBANE DERIVATIVE; TRANSITION ELEMENT;

ARTICLE; CALCULATION; CHEMICAL BOND; CLUSTER ANALYSIS; CRYSTAL STRUCTURE; DENSITY; ELECTRONICS; FEASIBILITY STUDY; POLARIZATION; THEORETICAL STUDY;

EID: 0041382542     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (15)

1. Zhang, C.; Jin, G. C.; Chen, J. X.; Xin, X. Q.; Qian, K. P. Coordination Chemistry Reviews 2001, 213, 51-77.
2. Wu, K. C.; Lin, P.; Wu, X. T.; Chen, L. Laser Chem. 2000, 18, 193-201.
3. Sa, R. J.; Wu, K. C.; Lin, C. S.; Chen, X. H. Chinese J. Struct. Chem (in press).
4. Muller, A.; Bogge, H.; Schimanski, U. Inorg. Chim. Acta 1983, 69, 5-16.
5. Zhang, Q. F.; Hong, M. C.; Su, W. P.; Cao, R.; Liu, H. Q. Polyhedron 1997, 16, 1433-1437.
6. Zhu, N. Y.; Wu, R. C.; Wu, X. T. Acta Cryst. C 1991, 47, 1537-1539.
7. Long, D. L.; Shi, S.; Xin, X. Q.; Luo, B. S.; Chen, L. R.; Huang, X. Y.; Kang, B. S. J. Chem. Soc., Dalton Trans. 1996, 2617-2622.
8. Lin, C. C.; Zheng, Z. S.; Liu, S. X. Chinese J. Struct. Chem. 1991, 10, 209.
9. Wang, Q. M.; Wu, X. T.; Huang, Q.; Sheng, T. L.; Lin, P. Acta Crystallog., Sect. C. 1997, 53, 1542-1543.
10. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 200-1211.
11. Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421-2431.
12. Boys, S. F. Rev. Mod. Phys. 1960, 32, 296-299.
13. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
14. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
15. Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84-98.