On the differential geometry of interatomic surfaces

Canadian Journal of Chemistry

Volumn 74, Issue 6, 1996, Pages 829-838

  Popelier, Paul L A ^a,b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Differential geometry; Interatomic surfaces; Total curvature

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; COMPUTATIONAL GEOMETRY; CONFORMATIONS; DIFFERENTIATION (CALCULUS); ELECTRIC FIELDS; LITHIUM COMPOUNDS; MOLECULES;

ATOMS IN MOLECULES THEORY; DIFFERENTIAL GEOMETRY; ELECTRONEGATIVITY; INTERATOMIC SURFACES; POLARIZABILITY; STERIC EFFECTS; TENSOR ANALYSIS; THREE DIMENSIONAL EUCLIDEAN SPACE; TOTAL CURVATURE;

ATOMS;

EID: 0030169466     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-092     Document Type: Article

References (20)

1. R.F.W. Bader, P.L.A. Popelier, and T.A. Keith. Angew. Chem. Int. Ed. Engl. 33, 620 (1994).
2. M.M. Lipshutz. Differential geometry, Schaum's outline series. McGraw-Hill, New York. 1969.
3. D.J. Struik. Differential geometry. Addison-Wesley, London. 1961.
4. V.I. Arnold. Mathematical methods of classical mechanics. 2nd ed. Springer, New York. 1989.
5. M.P. do Carmo. Differential geometry of curves and surfaces. Prentice-Hall, New Jersey. 1976.
6. R.F.W. Bader. Atoms in molecules. A quantum theory. Clarendon. Oxford. 1990.
7. P.L.A. Popelier. Theor. Chim. Acta, 87, 465 (1994).
8. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling. Numerical recipes. 2nd ed. Cambridge Press, U.K. 1992.
9. CADPAC5: The Cambridge Analytic Derivatives Package Issue 5, Cambridge, 1992. A suite of quantum chemistry programs developed by R.D. Amos with contributions from I.L. Alberts, J.S. Andrews, S.M. Colwell, N.C. Handy, D. Jayatilaka, P.J. Knowles, R. Kobayashi, N. Koga, K.E. Laidig, P.E. Maslen, C.W. Murray, J.E. Rice, J. Sanz, E.D. Simandiras, A.J. Stone, and M.D. Su.
10. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople. J. Chem. Phys. 72, 650 (1980).
11. F.B. van Duijneveldt. IBM Research Report. RJ 945. 1971.
12. F.W. Biegler-König, R.F.W. Bader, and T.-H. Tang. Comput. Chem. 3, 317 (1982).
13. R.F.W. Bader and P.M. Beddall. J. Chem. Phys. 56, 3320 (1972).
14. C. Nellin, B.O. Roos, A.J. Sadlej, and P.E.M. Siegbahn. J. Chem. Phys. 77, 3607 (1982).
15. R.M. Glover and F. Weinhold. J. Chem. Phys. 65, 4913 (1976).
16. P.W. Fowler and P.A. Madden. Phys. Rev. B, 29, 1035 (1984).
17. R.E. Watson. Phys. Rev. 111, 1108 (1958).
18. K.E. Laidig and R.F.W. Bader. J. Chem. Phys. 93, 7213 (1990).
19. K.B. Wiberg and C. Breneman. J. Am. Chem. Soc. 112, 8765 (1990).
20. R.G. Pearson. J. Chem. Educ. 64, 561 (1987).