$^{1}$K. Dressler, K. Gallusser, P. Quadrelli, and L. Wolniewicz, J. Mol. Spectrosc. 75, 205 (1979); K. Dressler and L. Wolniewicz, J. Mol. Spectrosc. 86, 534 (1981); and unpublished results.Ab initio calculations on the lowest three excited ${^{1}\Sigma_{g}}^{+}$ states of molecular hydrogen, EF, GK, and $H\bar{H}$, performed on the basis of adiabatic electronic stated, have provided wavefunctions, energies, and non-adiabatic nuclear dynamical coupling $functions.^{1}$ This basis can be transformed into an infinite number of diabatic bases consistent with the ab-initio nuclear dynamical coupling functions. Any one of these diabatic representations is suitable for solving the coupled vibrational equations, but the most interesting and usefu...
A class of doubly excited electronic states of the hydrogen molecule is reported. The states are of ...
The electronic 1\Sigma+ states and potential energy curves have been studied with a view to obtainin...
International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...
We have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diaba...
$^{1}$ P. Quadrelli, K. Dressler, and L. Wolniewicz. J. Chem. Phys. (in press).Author Institution: P...
Author Institution: Physical Chemistry LaboratoryThe excited $^{1}\Sigma_{g}^{+}$ states of the $H_{...
The ability of the valence bond (VB) approach to describe a molecular system in ‘chemical terms’ fin...
A method for computing coupled, diabatic state representations of the lowest electronic states coupl...
Author Institution: Department of Chemistry, Moscow State University; Theoretical Chemistry Departme...
The (time-independent) Schrödinger equation for atomistic systems is solved by using the adiabatic ...
International audienceThe aim of this work is the ab initio study of the properties of the electroni...
The concept of diabatic basis is examined. The most common methods of building diabatic functions ar...
Author Institution: Laboratorium fur Physikalische Chemie, ETH Zurich, 8093 Zurich, Switzerland; Lab...
International audienceWe present a diabatic representation of the potential energy curves (PECs) for...
A detailed understanding of photophysical processes in molecular aggregates requires the precise cha...
A class of doubly excited electronic states of the hydrogen molecule is reported. The states are of ...
The electronic 1\Sigma+ states and potential energy curves have been studied with a view to obtainin...
International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...
We have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diaba...
$^{1}$ P. Quadrelli, K. Dressler, and L. Wolniewicz. J. Chem. Phys. (in press).Author Institution: P...
Author Institution: Physical Chemistry LaboratoryThe excited $^{1}\Sigma_{g}^{+}$ states of the $H_{...
The ability of the valence bond (VB) approach to describe a molecular system in ‘chemical terms’ fin...
A method for computing coupled, diabatic state representations of the lowest electronic states coupl...
Author Institution: Department of Chemistry, Moscow State University; Theoretical Chemistry Departme...
The (time-independent) Schrödinger equation for atomistic systems is solved by using the adiabatic ...
International audienceThe aim of this work is the ab initio study of the properties of the electroni...
The concept of diabatic basis is examined. The most common methods of building diabatic functions ar...
Author Institution: Laboratorium fur Physikalische Chemie, ETH Zurich, 8093 Zurich, Switzerland; Lab...
International audienceWe present a diabatic representation of the potential energy curves (PECs) for...
A detailed understanding of photophysical processes in molecular aggregates requires the precise cha...
A class of doubly excited electronic states of the hydrogen molecule is reported. The states are of ...
The electronic 1\Sigma+ states and potential energy curves have been studied with a view to obtainin...
International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...