A theoretical investigation of the water molecule
- 1 January 1966
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 10 (6) , 517-527
- https://doi.org/10.1080/00268976600101451
Abstract
A single centre wave function for H2O consisting of 19 determinants is obtained. Each determinant is composed of Slater type orbitals having non-integer principal quantum numbers. Up to f orbitals are considered and in the final wave function there are 19 linear and 36 non-linear parameters; these are determined variationally. The total molecular energy is found to be -75·8611 a.u. (-76·4606), the bond distance to be 1·714 a.u. (1·81) and the breathing force constant to be 1·13 a.u. (1·07), where the values in parentheses are those determined experimentally.Keywords
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