Add to ORKGThe role of the electronic kinetic energy and its Cartesian components is examined during the formation of the first excited 1�£ and the lowest 3�£ states of HeH+ employing wavefunctions of multi-configuration type with basis orbitals in elliptic coordinates. Results show that the bond formation in these states is preceded primarily by a charge transfer from H to He+ rather than by polarisation of the H-orbital by He
Four electronic states of H3 have been studied using a multiple-reference double-excitation configur...
The detailed features of the interaction forces within the LiH2+ triatomic system are calculated usi...
New potential energy surfaces (PES) have been constructed for H2+–He using a reproducing kernel Hilb...
The role of the electronic kinetic energy and its Cartesian components is examined during the format...
The detailed course of events that occur during the formation of HeH+ from the separated atoms of He...
International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...
<div><p>More than 80 excited electronic states of the hydrohelium ion HeH<sup>+</sup> of <sup>1, 3</...
The charge transfer process in collisions of excited (n = 2, 3) hydrogen atoms with He+ and in colli...
With the use of wave functions constructed from hydrogen-like single-electron functions with an effe...
In this thesis, we present a theoretical investigation of reactive processes involving the HeH$^+$ m...
With a He-H3+ interaction potential obtained from advanced electronic structure calculations, we com...
Author Institution: Department of Chemistry, Harvard UniversityThe existence of multiple minima on t...
Wavefunctions possessing effective nuclear charges which are explicitly angularly dependent have bee...
$^{1}$E. F. Hayes and R. G. Parr, J. Chem. Phys. 47, 3961 (1967), and references therein. $^{2}$H. C...
In the first part of this work, a distribution function P(012) for the interelectronic angle in atom...
Four electronic states of H3 have been studied using a multiple-reference double-excitation configur...
The detailed features of the interaction forces within the LiH2+ triatomic system are calculated usi...
New potential energy surfaces (PES) have been constructed for H2+–He using a reproducing kernel Hilb...
The role of the electronic kinetic energy and its Cartesian components is examined during the format...
The detailed course of events that occur during the formation of HeH+ from the separated atoms of He...
International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...
<div><p>More than 80 excited electronic states of the hydrohelium ion HeH<sup>+</sup> of <sup>1, 3</...
The charge transfer process in collisions of excited (n = 2, 3) hydrogen atoms with He+ and in colli...
With the use of wave functions constructed from hydrogen-like single-electron functions with an effe...
In this thesis, we present a theoretical investigation of reactive processes involving the HeH$^+$ m...
With a He-H3+ interaction potential obtained from advanced electronic structure calculations, we com...
Author Institution: Department of Chemistry, Harvard UniversityThe existence of multiple minima on t...
Wavefunctions possessing effective nuclear charges which are explicitly angularly dependent have bee...
$^{1}$E. F. Hayes and R. G. Parr, J. Chem. Phys. 47, 3961 (1967), and references therein. $^{2}$H. C...
In the first part of this work, a distribution function P(012) for the interelectronic angle in atom...
Four electronic states of H3 have been studied using a multiple-reference double-excitation configur...
The detailed features of the interaction forces within the LiH2+ triatomic system are calculated usi...
New potential energy surfaces (PES) have been constructed for H2+–He using a reproducing kernel Hilb...