Use of the dilated electron propagator in conjunction with the modified smooth exterior scaling method to characterize 2S Be+ (1s−1), 2S Ne+ (1s−1) Auger and 2P Be− shape resonances

Banuary, Mwdansar; Kumar, Deepak; Gupta, Ashish Kumar

doi:10.1039/d3nj04908f

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2024

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“…Furthermore, in the study of unstable anions, − LUMOs are very important as they are only the states that are going to be filled by an electron. Hence, their identification becomes very much important otherwise we will be dealing with a neutral molecule and a free electron.…”

Section: Introductionmentioning

confidence: 99%

An Innovative Approach for Precise Identification of the Lowest Unoccupied Molecular Orbital Using the Parametric Equation of Motion

Kumar,

Banuary,

Gupta

2024

J. Chem. Theory Comput.

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The lowest unoccupied molecular orbital (LUMO) plays a crucial role in quantum chemistry, but current quantum chemistry calculations fail to provide useful virtual orbitals, making it challenging to explore various processes such as photochemical reactions, electron attachment, reduction, or excitation processes. The LUMO obtained from the self-consistent field (SCF) solution can not be relied upon and needs to be identified as they are often present among the continuum states having almost similar energies. The nuclear charge stabilization method has been proven useful in identifying LUMO. Herein, we have proposed the application of parametric equations of motion (PEM) in conjunction with nuclear charge stabilization method to identify the LUMO obtained from the SCF solution exhibiting stability with different basis sets including diffuse functions.

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