Abstract
We have studied the potential energy curves (PECs) for \({^1}\mathrm {\varSigma }^+\) electronic states of HfH\(^+\) and PtH\(^+\) molecular ions using the self-consistent field (SCF) method and the coupled-cluster method with single and double excitations (CCSD). The spectroscopic constants derived from these potential energy curves are reported and compared with the available calculations in the literature. Further, the permanent dipole moment (PDM) of these molecular ions are calculated using the finite-field approach by applying a weak external electric field in the perturbative regime. Furthermore, vibrational parameters are obtained by solving the vibrational Schrödinger equation numerically.
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Acknowledgements
The relevant calculations, whose results are presented in this work, were performed on the computing facility available in the Department of Physics, IIT Roorkee and in the Department of Chemistry, TMU, Japan.
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Bala, R., Nataraj, H.S., Abe, M. (2019). Spectroscopic Studies of \({^1}\mathrm {\varSigma }^+\) States of HfH\(^+\) and PtH\(^+\) Molecular Ions. In: Deshmukh, P., Krishnakumar, E., Fritzsche, S., Krishnamurthy, M., Majumder, S. (eds) Quantum Collisions and Confinement of Atomic and Molecular Species, and Photons. Springer Proceedings in Physics, vol 230. Springer, Singapore. https://doi.org/10.1007/978-981-13-9969-5_18
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DOI: https://doi.org/10.1007/978-981-13-9969-5_18
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