Spectroscopic investigations on NO$^{ + }$($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, $A^{1}\varPi$) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions #br#

doi:10.1088/1674-1056/20/6/060401

Abstract Three low-lying electronic states ($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, and $A^{1}\varPi$) of NO$^{ + }$ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO$^{ + }$($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, $A^{1}\varPi$) are calculated. Based on the PECs, the spectroscopic parameters $R_{\rm e}$, $D_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$, $B_{\rm e}$, and $D_{0}$ are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schr\"{o}dinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO$^{ + }$($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, $A^{1}\varPi$) ion are derived when the rotational quantum number $J$ is equal to zero ($J = 0$) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when $J = 0$. These results are compared in detail with those of previous investigations reported in the literature.

Keywords: spectroscopic parameter vibrational level inertial rotation constant centrifugal distortion constant

Received: 04 September 2010
Revised: 02 December 2010
Accepted manuscript online:

PACS:	04.25.-g	(Approximation methods; equations of motion)
	31.15.A-	(Ab initio calculations)
	33.15.Mt	(Rotation, vibration, and vibration-rotation constants)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10976019 and 10974139).

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Zhang Jin-Ping (张金平), Cheng Xin-Lu (程新路), Zhang Hong (张红), Yang Xiang-Dong (杨向东) Spectroscopic investigations on NO$^{ + }$($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, $A^{1}\varPi$) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions #br# 2011 Chin. Phys. B 20 060401

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Spectroscopic investigations on NO$^{ + }$($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, $A^{1}\varPi$) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions #br#

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