Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule

doi:10.1088/1674-1056/21/2/023102

Abstract The potential energy curves (PECs) of three low-lying electronic states (X¹Σ_g⁺, w³Δ_u, and W¹Δ_u)of P₂ molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w³Δ_u, and W¹Δ_u electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant B_v, and the centrifugal distortion constant D_v of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.

Keywords: spectroscopic parameter molecular constant Davidson correction extrapolation

Received: 10 July 2011
Revised: 24 July 2011
Accepted manuscript online:

PACS:	31.50.-x	(Potential energy surfaces)
	34.20.-b	(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
	31.15.A
	33.15.Mt	(Rotation, vibration, and vibration-rotation constants)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 60777012), the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2010HASTIT022), and the Program for Science & Technology of Henan Province, China (Grant No. 092300410189).

Corresponding Authors: Wang Jie-Min,wangjiemin_1980@163.com
E-mail: wangjiemin_1980@163.com

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Wang Jie-Min(王杰敏), Feng Heng-Qiang(冯恒强), Sun Jin-Feng(孙金锋), and Shi De-Heng(施德恒) Investigations of spectroscopic parameters and molecular constants for X¹Σ_g⁺, w³Δ_u, and W¹Δ_u electronic states of P₂ molecule 2012 Chin. Phys. B 21 023102

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Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule

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Investigations of spectroscopic parameters and molecular constants for X¹Σ_g⁺, w³Δ_u, and W¹Δ_u electronic states of P₂ molecule