Interaction of the NO 3pπ (C2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy

被引：3

作者：

Ershova, Olga V. ^{[1
]}

Klos, Jacek ^{[2
]}

Besley, Nicholas A. ^{[1
]}

Wright, Timothy G. ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

[2] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 03期

基金：

美国国家科学基金会; 英国工程与自然科学研究理事会;

关键词：

CENTER-DOT-NO; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; MULTIPHOTON IONIZATION SPECTROSCOPY; DER-WAALS COMPLEXES; LOWER-BOUND STATES; 2-PHOTON SPECTROSCOPY; EXCITED-STATES; AR; TRANSITION;

D O I：

10.1063/1.4905563

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present new potential energy surfaces for the interaction of NO(C-2 Pi) with each of Ne, Kr, and Xe. The potential energy surfaces have been calculated using second order Moller-Plesset perturbation theory, exploiting a procedure to converge the reference Hartree-Fock wavefunction for the excited states: the maximum overlap method. The bound rovibrational states obtained from the surfaces are used to simulate the electronic spectra and their appearance is in good agreement with available (2+1) REMPI spectra. We discuss the assignment and appearance of these spectra, comparing to that of NO-Ar. (c) 2015 AIP Publishing LLC.

引用

页数：15

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