Perimetric scale-shape coordinates for triatomic molecules

Perimetric nuclear coordinates of a triatomic molecule treat all three nuclei equivalently and are not subject to the triangle conditions. Through an appropriate orthogonal transformation they can be separated into one scale coordinate, viz., the circumference, and two shape coordinates, which are determined by the angles. The parameter space of the shape coordinates is an equilateral triangle. The basic formulas are given and the relationship between points in coordinate space and molecular shapes are elucidated. Received: 10 January 1996 / Accepted: 2 January 1997