화학공학소재연구정보센터
Chemical Physics Letters, Vol.354, No.3-4, 274-282, 2002
Parity-violating interaction in H2O2 calculated from density-functional theory
The calculation of parity-violating interactions has been implemented within the framework of nonrelativistic density-functional theory. Different exchange-correlation functionals have been tested for 11102 and are compared with Hartree-Fock and complete-active-space multiconfigurational self-consistent field calculations. At all levels of theory, p-type Gaussian basis functions are found to be important. (C) 2002 Elsevier Science B.V. All rights reserved.