High sensitivity of the anomalies in the rotational and ro-vibrational bands of carbon monoxide to small changes in the molecular potential and dipole moment

被引:11
作者
Medvedev, Emile S. [1 ]
Ushakov, Vladimir G. [1 ]
机构
[1] Russian Acad Sci, Inst Problems Chem Phys, Prospect Akad Semenova 1, Chernogolovka 142432, Russia
基金
俄罗斯基础研究基金会;
关键词
Carbon monoxide; Rotational anomalies; GROUND-STATE; CAVITY RING; CO; SPECTROSCOPY; INTENSITY;
D O I
10.1016/j.jms.2018.04.008
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
We compare the intensities of purely rotational and ro-vibrational transitions within the ground electronic state of CO calculated with two dipole moment functions (DMFs) of Li et al. (2015) and four potential energy functions (PEFs), a semi-empirical PEF of Meshkov et al. (doi: https://doLorg//10.5281/zenodo. 1198744) and three empirical ones due to Coxon and Hajigeorgiou (2004, 2016, 2017). All these PEFs reproduce the experimental line positions with similar normalized standard deviations (NSDs), and the energy mismatch between the vibrational levels with v <= 5 does not exceed 0.0002 cm(-1) among all PEFs. Despite these similarities, we find that the rotational anomalies in the 0-0, 1-1, 2-2, 3-3, 4-4, and 5-0 bands shown in Figs. 3 and 4 of Medvedev et al. (2017) change their intensities by a factor of 2 to 250 among the above PEFs at a given DMF. Both the positions and intensities of the anomalies change between two DMFs at a given PEF. (C) 2018 Elsevier Inc. All rights reserved.
引用
收藏
页码:60 / 63
页数:4
相关论文
共 23 条
[1]   The dipole moment surface for hydrogen sulfide H2S [J].
Azzam, Ala'a A. A. ;
Lodi, Lorenzo ;
Yurchenko, Sergey N. ;
Tennyson, Jonathan .
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2015, 161 :41-49
[2]   MICROPROCESSOR SYSTEM FOR CONTROL AND DATA ACQUISITION IN A MILLIMETER-WAVE SPECTROMETER [J].
BOGEY, M ;
DEMUYNCK, C ;
DESTOMBES, JL ;
LAPAUW, JM .
JOURNAL OF PHYSICS E-SCIENTIFIC INSTRUMENTS, 1986, 19 (07) :520-525
[3]   Detection of vibration-rotational band 5-0 of 12C16O X 1Σ+ with cavity ringdown absorption near 0.96 μm [J].
Chung, CY ;
Ogilvie, JF ;
Lee, YP .
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (35) :7854-7858
[4]   Ab initio dipole moment functions of H232S and intensity anomalies in rovibrational spectra [J].
Cours, T ;
Rosmus, P ;
Tyuterev, VG .
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (11) :5192-5208
[5]   Direct potential fit analysis of the X1Σ+ ground state of CO [J].
Coxon, JA ;
Hajigeorgiou, PG .
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (07) :2992-3008
[6]   Absolute molecular transition frequencies measured by three cavity-enhanced spectroscopy techniques [J].
Cygan, A. ;
Wojtewicz, S. ;
Kowzan, G. ;
Zaborowski, M. ;
Wcislo, P. ;
Nawrocki, J. ;
Krehlik, P. ;
Sliwczynski, L. ;
Lipinski, M. ;
Maslowski, P. ;
Ciurylo, R. ;
Lisak, D. .
JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (21)
[7]   The extended Hulburt-Hirschfelder-long-range oscillator model for direct-potential-fit analysis [J].
Hajigeorgiou, Photos G. .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 118 (04)
[8]   The extended Lennard-Jones potential energy function: A simpler model for direct-potential-fit analysis [J].
Hajigeorgiou, Photos G. .
JOURNAL OF MOLECULAR SPECTROSCOPY, 2016, 330 :4-13
[9]  
LEROY RJ, 1975, CAN J PHYS, V53, P1560
[10]   ROVIBRATIONAL LINE LISTS FOR NINE ISOTOPOLOGUES OF THE CO MOLECULE IN THE X1Σ+ GROUND ELECTRONIC STATE [J].
Li, Gang ;
Gordon, Iouli E. ;
Rothman, Laurence S. ;
Tan, Yan ;
Hu, Shui-Ming ;
Kassi, Samir ;
Campargue, Alain ;
Medvedev, Emile S. .
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, 2015, 216 (01)