Parameters B3LYP/6-31G(d,p)
αxx 128.2024
αxy 24.2041
αyy 155.8194
αxz 2.1473
αyz -1.5916
αzz 77.8992
αtot(esu) 1.78788 X 10-23esu
βxxx 30.1831
βxxy 188.5593
βxyy 385.1353
βyyy 441.4975
βxxz -17.8771
βxyz -17.9602
βyyz -6.9665
βxzz -21.2118
βyzz -22.5177
βzzz 6.6632
βtot(esu) 6.258 X 10-30esu
µx -0.4435721
µy -1.9297488
µz 0.0928694
µ 1.98224
Table 8: The average polarizability (βtot), first order hyperpolarizability(βtot) and dipolemoment (μ) value of pAsA.