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Penetration in the CNDO Theory

Alexander Koukoulas ; Chemistry Department, McGill University, 801 Sherbrooke St. W., Montreal, Quebec, H3A - 2K6, Canada
Michael A . Whitehead ; Chemistry Department, McGill University, 801 Sherbrooke St. W., Montreal, Quebec, H3A - 2K6, Canada

Sažetak

An explicit form for the penetration integrals in CNDO theory
is developed and tested on first row diatomic molecules. It is
shown that the non-penetration integral theory CNDO/BW is more
satisfactory for predicting bond lengths and equilibrium energies
because it gives an unstable 3 ~u+ for H2, whereas introduction of
the penetration integrals makes this state stable.

Ključne riječi

Hrčak ID:

194083

URI

https://hrcak.srce.hr/194083

Datum izdavanja:

14.1.1985.

Posjeta: 667 *