AIP Publishing

TABLE I.

PQEq parameters for hydrogen and oxygen atoms in a water molecule.

Atom	$χ_{i}^{0}$ (eV)	$J_{i i}^{0}$ (eV)	R_c = R_s (Å)	K_s [(kcal/mol)/Å²]
H	4.5280	17.9841	0.4452	2037.2006
O	8.7410	13.3640	0.8028	814.0445

Atom	$χ_{i}^{0}$ (eV)	$J_{i i}^{0}$ (eV)	R_c = R_s (Å)	K_s [(kcal/mol)/Å²]
H	4.5280	17.9841	0.4452	2037.2006
O	8.7410	13.3640	0.8028	814.0445