Theory on the molecular characteristic contour(I) - A new approach to defining molecular characteristic contour

Science in China, Series B: Chemistry

Volumn 42, Issue 4, 1999, Pages 391-399

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

^a LIAONING NORMAL UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Ab initio method; Chemical bond formation; Classical turning point of electron movement; Molecular characteristic boundary contour

Indexed keywords

EID: 0346460740     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02873968     Document Type: Article

References (16)

1. Mezey, P. G., Shape in Chemistry, New York: VCH, 1993.
2. Grant, J. A., Pickup, B. T., A Gaussian description of molecular shape, J. Phys. Chem., 1995, 99: 3503.
3. Connolly, M. L., Solvent-accessible surfaces of proteins and nucleic acids, Science, 1983, 221: 709.
4. Eisenbery, D., McIachlan, A. D., Solvation energy in protein folding and binding, Nature, 1986, 319: 199.
5. Abraham, M. H., Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes, Chem. Soc. Rev., 1993, 22: 73.
6. Nicholls, A., Honig, B., A rapid finite difference algorithm, utilizing successive over-relaxation to solve the Poisson-Boltzmann equation, J. Comput. Chem., 1991, 12: 435.
7. Jahnson, M. A., Maggiora, G. M., Concepts and Applications of Molecular Similarity, New York: Wiley, 1990.
8. Masek, B. B., Merchant, A., Matthew, J. B., Molecular shape comparison of angiotensin, II Receptor antagonists, J. Med. Chem., 1993, 36: 1 230.
9. Lee, B., Richards, F. M., Interpretation of protein structures: estimation of static accessibility, J. Mol. Biol., 1971, 55: 379.
10. Connolly, M. L., Computation of molecular volume, J. Am. Chem. Soc., 1985, 107: 1 118.
11. Yang, Z. Z., Davison, E. R., Evaluation of a characteristic atomic radius by an ab initio method, International J. Quantum Chem., 1997, 62: 47.
12. Davidson, E. R., MELD Program Description in MOTECC, New York: ESCOM, 1990.
13. Kohn, W., Sham, L. J., Self-consistent equations including exchange and correlation effects, Phys. Rev., 1965, 140: A1133.
14. Slater, J. C., Quantum Theory of Atomic Structure, McGraw-Hill, New York, 1960, 2: 11-15. See also Slater J. C., Phys. Rev., 1951, 81: 385.
15. Slater, J. C., Quantum Theory of Atomic Structure, McGraw-Hill, New York, 1960, 2: 11-15. See also Slater J. C., Phys. Rev., 1951, 81: 385.
16. Partridge, H. J., Near Hartree-Fock quality GTO basis sets for the second-row atoms, J. Chem. Phys., 1987, 87: 6643.