Low-lying electronic states of CuN calculated by MRCI method

doi:10.1088/1674-1056/25/10/103103

Abstract The high accuracy ab initio calculation method of multi-reference configuration interaction (MRCI) is used to compute the low-lying eight electronic states of CuN. The potential energy curves (PECs) of the X³Σ^-, 1³Π, 2³Σ^-, 1³Δ, 1¹Δ, 1¹Σ^-, 1¹Π, and ⁵Σ^- in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(²S_g )+N(⁴S_u) and Cu(²S_g)+N(²D_u) dissociation limits. All the possible vibrational levels, rotational constants, and spectral constants for the six bound states of X³Σ^-, 1³Π, 2³Σ^-, 1¹Δ, 1¹Σ^-, and 1¹Π are obtained by solving the radial Schrödinger equation of nuclear motion with Le Roy provided Level8.0 program. Also the transition dipole moments from the ground state X³Σ^- to the excited states 1³Π and 2³Σ^- are calculated and the result indicates that the 2³Σ^--X³Σ ^- transition has much higher transition dipole moment than the 1³Π-X³Σ^- transition even though the 1³Π state is much lower in energy than the 2³Σ^- state.

Keywords: CuN electronic excited states MRCI calculation potential energy curves vibrational levels spectroscopic constants transition dipole moment

Received: 12 April 2016
Revised: 01 June 2016
Accepted manuscript online:

PACS:	31.50.Bc	(Potential energy surfaces for ground electronic states)
	31.50.Df	(Potential energy surfaces for excited electronic states)
	31.15.vn	(Electron correlation calculations for diatomic molecules)

Corresponding Authors: Shu-Dong Zhang
E-mail: zhangsd2@126.com

Cite this article:

Shu-Dong Zhang(张树东), Chao Liu(刘超) Low-lying electronic states of CuN calculated by MRCI method 2016 Chin. Phys. B 25 103103

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Low-lying electronic states of CuN calculated by MRCI method

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