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2023•Research SquareOpen access

The Excited State ( A 2 Σ ) potential energy surface of Xe-OH complex: a computational study

Vipin Bahadur Singh

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Abstract

Abstract Ab initio calculations have been carried out for the ground X 2Π and first excited A2Σ states of the OH and Xe-OH complex employing the internally contracted MRCI approach with reference wave function obtained from state averaged CASSCF calculations. The calculated spectroscopic constants of OH are found in excellent agreement with the experimentally observed values. The computed potential energy surface for the first excited state of Xe-OH predicts the interaction energy of 11900 cm-1 indicating the formation of an incipient chemical bond between OH (A) and Xe.

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Abstract Ab initio calculations have been carried out for the ground X 2Π and first excited A2Σ states of the OH and Xe-OH complex employing the internally contracted MRCI approach with reference wave function obtained from state averaged CASSCF calculations. The calculated spectroscopic constants of OH are found in excellent agreement with the experimentally observed values. The computed potential energy surface for the first excited state of Xe-OH predicts the interaction energy of 11900 cm-1 indicating the formation of an incipient chemical bond between OH (A) and Xe.

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Available abstract

Abstract Ab initio calculations have been carried out for the ground X 2Π and first excited A2Σ states of the OH and Xe-OH complex employing the internally contracted MRCI approach with reference wave function obtained from state averaged CASSCF calculations. The calculated spectroscopic constants of OH are found in excellent agreement with the experimentally observed values. The computed potential energy surface for the first excited state of Xe-OH predicts the interaction energy of 11900 cm-1 indicating the formation of an incipient chemical bond between OH (A) and Xe.

Key concepts: Excited state, Potential energy surface, Potential energy, Atomic physics, Ab initio, Chemistry, Wave function, Ground state

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