Determination of momentum expectation values for polyatomic molecules

✍ Scribed by JoséM. García de la Vega; Beatriz Miguel

• Publisher: Elsevier Science
• Year: 1998
• Tongue: English
• Weight: 636 KB
• Volume: 109
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/s0010-4655(97)00134-3

✦ Synopsis

The MOEXVA program implements the recent formulation for the evaluation of momentum expectation values of diatomic molecules ¢J_.M. Garcia de la Vega et al., J. Math. Chem. 21 (1993) 211 ), adapting this formulation to the general problem of polyatomic molecules. The program uses as input the molecular orbital output of any Hartree-Fock or Density-Functional-Theory molecular calculation for Cartesian or spherical Gaussian functions. The program performs an accurate determination of the orbital and total momentum expectation values of polyatomic molecules. (~) 1998 Elsevier Science B.V.