ABINITIO LINEAR RESPONSE CALCULATIONS OF THE DIPOLE POLARIZABILITY OF THE ACETYLENE MOLECULE Academic Article

abstract

• The static and dynamic dipole polarizabilities of C2H2 molecule are calculated using the time-dependent Hartree-Fock (TDHF) scheme and its multiconfiguration extension, the MCTDHF method. These methods provide the correct linear response to optimized single configuration and multiconfiguration wavefunctions, respectively. Hence, MCTDHF includes correlation effects for the polarizability. For the static polarizability we find (0) = 31.37 au and - (0) = 19.34 au in the TDHF approximation and for an initial MCTDHF calculation including in the complete active space only the 2g, 2u, 3g, 3u, 1u and 1g orbitals (0) =28.75 au and - (0) = 17.44 au. 1988.

authors

• Yeager, Danny

published proceedings

• CHEMICAL PHYSICS LETTERS

author list (cited authors)

• JASZUNSKI, M., RIZZO, A., & YEAGER, D. L.

citation count

• 24

complete list of authors

• JASZUNSKI, M||RIZZO, A||YEAGER, DL

publication date

• August 1988

publisher

• Elsevier  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1016/0009-2614(88)80352-X

start page

• 79

end page

• 84

volume

• 149

issue

• 1

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2F0009-2614%2888%2980352-x