Molecular intrinsic characteristic contours of small organic molecules containing oxygen atom

Chinese Science Bulletin

Volumn 48, Issue 18, 2003, Pages 1943-1946

  Gong, Lidong ^a,b   Zhao, Dongxia ^a   Yang, Zhongzhi ^a,b  

^a LIAONING NORMAL UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Ionization potential; Molecular graph; Molecular intrinsic characteristic contour; Potential acting on an electron within a molecule; Small organic molecules containing oxygen atom

Indexed keywords

EID: 11144285878     PISSN: 10016538     EISSN: 18619541     Source Type: Journal    
DOI: 10.1360/03wd0008     Document Type: Article

References (17)

1. Jackson, R. M., Sternberg, M. J. E., Protein surface area defined. Nature, 1993, 366: 638.
2. Mezey, P. G., Shape in Chemistry, New York: VCH, 1993.
3. Meyer, A. Y., The size of molecules, Chem. Soc. Rev., 1986, 15: 449-474.
4. Lee, B., Richards, F. M., The interpretation of protein structures: estimation of static accessibility, J. Mol. Biol., 1971, 55: 379-400.
5. Stefanovich, E. V., Tiwong, T. N., Optimized atomic radii for quantum dielectric continuum solvation models, Chem. Phys. Lett., 1995, 244: 65-74.
6. Yang, Z. Z., Zhao, D. X., A characteristic molecular contour evaluated by a theoretical method, Chem. Phys. Lett., 1998, 292: 387-393.
7. Yang, Z. Z., Zhao, D. X., Theory on the molecular characteristic contour (I)-A new approach to defining molecular characteristic contour. Science in China, Series B, 1999, 42: 391-399.
8. 2 molecule in the ground and first excited states calculated by an ab initio method, J. Mol. Struct. (THEOCHEM), 2002, 579: 73-84.
9. Yang, Z. Z., Niu, S. Y., A sort of radius to describe atomic size, Chinese Science Bulletin (in Chinese), 1991, 2: 159.
10. Niu, S. Y., Yang, Z. Z., A new scale of atomic size-atomic boundary radius, Acta Chimica Sinica (in Chinese), 1994, 52: 551 -555.
11. Yang, Z. Z., Tang, S. Q., Niu, S. Y., Boundary radii of cations, Acta Chimica Sinica (in Chinese), 1996, 54: 846-852.
12. Yang, Z. Z., Davidson, E. R., Evaluation of a characteristic atomic radius by an ab intio method. Int. J. Quantum. Chem., 1997, 62: 47-53.
13. Yang, Z. Z., Li, G. H., Zhao, D. X. et al., Theoretical study on characteristic ionic radii, Chinese Science Bulletin, 1998, 43: 1452-1455.
14. Ayers, P. W., Strategies for computing chemical reactivity indices, Theor. Chem. Acc., 2001, 106: 271-279.
15. Zhao, D. X., Gong, L. D., Yang, Z. Z., Theoretical study of the potential felt by a single electron within a molecule, Chem. J. Chin. Univer. (in Chinese), 2001, 22: 1893-1895.
16. Zhao, D. X., Gong, L. D., Yang, Z. Z., Exploration of the potential acting on an electron within diatomic molecules, Chinese Science Bulletin, 2001, 47: 635-640.
17. Davidson, E. R., MELD Program Description in MOTECC, New York: ESCOM, 1990, 553-592.