Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+

被引：5

作者：

Simmons, Jesse ^{[1
]}

Wang, Xiao-Gang ^{[1
]}

Carrington, Tucker, Jr. ^{[1
]}

机构：

[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 47期

基金：

加拿大自然科学与工程研究理事会;

关键词：

VIBRATIONAL-ENERGY LEVELS; LANCZOS CALCULATION; SPECTROSCOPY; MOLECULES; REPRESENTATION; PARAMETRIZATION; DYNAMICS; BANDS; CODE;

D O I：

10.1021/acs.jpca.9b09045

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：

In this paper, we present rovibrational energy levels of CH2D+ and CHD2+. They are computed with a large basis and the Lanczos algorithm. CH2D+ and CHD2+ are believed to play an important role in interstellar space, but so far, there are no definitive observations. The predictions of this paper should facilitate detection. For CH2D+, two CH stretch bands have been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.08 cm(-1). For CHD2+ one CH stretch band has been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.5 cm(-1). Errors are larger, for both isotopologues, for bend states. We attribute these errors to the potential energy surface. Wave function and probability distribution plots are used to make assignments. The nu(1) band of CHD2+ is significantly perturbed, and according to our calculations, the 3 nu(3) state is closest and might be the most important perturber.

引用

页码：10281 / 10289

页数：9

共 55 条

[11] Bunker P. R., 1998, Molecular Symmetry and Spectroscopy, V2nd edn.
[12] BUNKER PR, 1974, CHEM PHYS LETT, V27, P322, DOI 10.1016/0009-2614(74)85231-0
[13] Extensions and tests of "multimodes': a code to obtain accurate vibration/rotation energies of many-mode molecules
Carter, S
Bowman, JM
Handy, NC
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 1998, 100 (1-4) : 191 - 198
[14] VECTOR PARAMETRIZATION OF THE N-BODY PROBLEM IN QUANTUM-MECHANICS - POLYSPHERICAL COORDINATES
CHAPUISAT, X
IUNG, C
[J]. PHYSICAL REVIEW A, 1992, 45 (09): : 6217 - 6235
[15] A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation
Chen, RQ
Guo, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (04) : 1467 - 1472
[16] The fourth age of quantum chemistry: molecules in motion
Csaszar, Attila G.
Fabri, Csaba
Szidarovszky, Tamas
Matyus, Edit
Furtenbacher, Tibor
Czako, Gabor
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (03) : 1085 - 1106
[17] Cullum J K., 2002, Lanczos Algorithms for Large Symmetric Eigenvalue Computations, Vvol 1
[18] Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2 and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations
Cunha de Miranda, Barbara K.
Alcaraz, Christian
Elhanine, Mohamed
Noller, Bastian
Hemberger, Patrick
Fischer, Ingo
Garcia, Gustavo A.
Soldi-Lose, Heloise
Gans, Berenger
Vieira Mendes, Luiz A.
Boye-Peronne, Severine
Douin, Stephane
Zabka, Jan
Botschwina, Peter
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (14) : 4818 - 4830
[19] POTENTIAL OPTIMIZED DISCRETE VARIABLE REPRESENTATION
ECHAVE, J
CLARY, DC
[J]. CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) : 225 - 230
[20] Rotational transitions of CH2D+ determined by high-resolution IR spectroscopy
Gaertner, S.
Krieg, J.
Klemann, A.
Asvany, O.
Schlemmer, S.
[J]. ASTRONOMY & ASTROPHYSICS, 2010, 516

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