Electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations

Shim, Irene; Gingerich, Karl A.
May 1997
Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8093
Academic Journal
Studies the electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations. Basis sets and Hartree-Fock calculations on MoC; Results of multiconfiguration self-consistent field calculations; Dissociation energy of MoC.


Related Articles

  • A systematic approach to transition moment calculations. Blomberg, M. R. A.; Liu, B. // Journal of Chemical Physics;12/1/1988, Vol. 89 Issue 11, p6870 

    Extensive configuration interaction (CI) and multiconfiguration self-consistent-field (MCSCF) calculations on the A–X transitions of CH and CH+ are reported, which show how the transition dipole matrix element between two electronic states of a molecule can be determined accurately and...

  • Multiconfiguration self-consistent field procedure employing linear combination of atomic-electron distributions. Ten-no, Seiichiro; Iwata, Suehiro // Journal of Chemical Physics;9/1/1996, Vol. 105 Issue 9, p3604 

    We present a multiconfiguration self-consistent field (MCSCF) procedure employing recently developed approximations for electron repulsion integrals. Molecular charge distributions in the two-electron interaction part are expanded into atomic-electron distributions without linear dependencies,...

  • Self-consistent-field modeling of complex molecules with united atom detail in inhomogeneous... Meijer, L.A.; Leermakers, F.A.M.; Lyklema, J. // Journal of Chemical Physics;4/1/1999, Vol. 110 Issue 13, p6560 

    Reports on the development of a self-consistent-field model for studying complex molecules in inhomogeneous systems in which all the molecules are represented in a detailed united atom description. Application of the approach to lipid membranes composed of dimyristoylphosphatidylcholine (DMPC).

  • Ground state isoconfigurational mixing in the V[sub 2], VNb, and Nb[sub 2] molecules. O'Brien, Ted A.; Albert, Katrin; Zerner, Michael C. // Journal of Chemical Physics;8/8/2000, Vol. 113 Issue 6, p2203 

    Ground state spin-orbit effects in the molecules V[sub 2], VNb, and Nb[sub 2] have been investigated using self-consistent field configuration interaction (SCF/CI) calculations based on the intermediate neglect of differential overlap Hamiltonian parameterized for optical spectroscopy (INDO/S)....

  • Photomanipulation of external molecular modes: A time-dependent self-consistent-field approach. Zong-Chao Yan; Seideman, Tamar // Journal of Chemical Physics;9/1/1999, Vol. 111 Issue 9, p4113 

    Discusses a time-dependent self-consistent-field (TDSCF) approach for studying the coupled rotational-translational motion of molecules subject to the macroscopic potential induced by a spatially inhomogenus, polarized laser field. Simultaneous alignment and focusing of the quantum-classical...

  • Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism. Jo\rgen Aa. Jensen, Hans; Dyall, Kenneth G.; Saue, Trond; Fægri, Knut // Journal of Chemical Physics;3/15/1996, Vol. 104 Issue 11, p4083 

    A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses on the...

  • Direct atomic orbital based self-consistent-field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para-nitroaniline. Ågren, Hans; Vahtras, Olav; Koch, Henrik; Jo\rgensen, Poul; Helgaker, Trygve // Journal of Chemical Physics;4/15/1993, Vol. 98 Issue 8, p6417 

    We outline a method for the calculation of nonlinear properties such as dynamic hyperpolarizabilities for self-consistent-field (SCF) wave functions. In this method, two-electron integrals are only addressed in the evaluation of Fock matrices and Fock matrices with one-index transformed...

  • Hydrogen bonding between the water molecule and the hydroxyl radical (H2O·HO): The global minimum. Xie, Yaoming; Schaefer, Henry F. // Journal of Chemical Physics;6/1/1993, Vol. 98 Issue 11, p8829 

    Ab initio quantum mechanical self-consistent-field (SCF) and single and double excitation configuration interaction (CISD) methods have been used in a new study of hydrogen bonding between the water molecule and the hydroxyl radical. The basis sets used are double-zeta plus polarization (DZP)...

  • Relativistic kinetic energies and mass–velocity corrections in diatomic molecules. Thakkar, Ajit J. // Journal of Chemical Physics;10/15/1986, Vol. 85 Issue 8, p4509 

    Expectation values of various operators with respect to nonrelativistic, self-consistent-field wave functions of good quality for 46 diatomic molecules are computed to examine the differences between the relativistic kinetic energy

    and the quasirelativistic kinetic energy + in...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics