Proceedings of the 73rd International Symposium on Molecular Spectroscopy最新文献_第7页

MOLECULAR COMPLEXITY IN PRESTELLAR CORES 恒星前核的分子复杂性

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RL01

V. Lattanzi, P. Caselli

引用次数: 0

MICROWAVE SPECTRUM OF 1-ADAMANTANOL C10H15-OH 1-金刚烷醇c10h15-oh的微波光谱

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RI04

L. Coudert, M. Schnell, S. Gruet, M. Goubet, M. Martin‐Drumel, O. Pirali

引用次数: 0

DETECTION AND SPECTROSCOPY OF POLYATOMIC MOLECULES INSIDE A CRYOGENIC BUFFER GAS CELL 低温缓冲气池内多原子分子的检测与光谱分析

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/isms.2018.rg05

J. Bieniewska, T. Sears, B. Darquié, M. Tarbutt, B. Sauer, T. Wall

{"title":"DETECTION AND SPECTROSCOPY OF POLYATOMIC MOLECULES INSIDE A CRYOGENIC BUFFER GAS CELL","authors":"J. Bieniewska, T. Sears, B. Darquié, M. Tarbutt, B. Sauer, T. Wall","doi":"10.15278/isms.2018.rg05","DOIUrl":"https://doi.org/10.15278/isms.2018.rg05","url":null,"abstract":"We are building a cryogenic source of polyatomic molecules that will be used for tests of fundamental physicsa,b. The molecules are cooled by a buffer gas of 4 K He inside a copper cell mounted on the cold stage of a cryo-cooler. For the development of this source we are using 1,3,5-trioxane. Although a solid at room temperature, it has a high vapour pressure. We inject this vapour into the buffer gas cell through a room temperature tube. We probe the cooled molecules inside the cell using wavelength modulation (WM) spectroscopy, driving vibration-rotation transitions using 10.2 μm wavelength radiation from a quantum cascade laser. I will present data from recent experiments in which we performed WM spectroscopy close to the Q-branch origin of the v5 vibrational fundamental band. We use these spectra to probe the temperature and density of the molecules inside the cell. Most recently we have performed sub-Doppler spectroscopy, recording Lamb dips that can be used to study collision rates inside the cell. I will discuss our plans to perform sensitive detection of a slow, cold beam of trioxane produced by this source, including a multi-pass optical assembly and cavity enhanced absorption spectroscopy.","PeriodicalId":20670,"journal":{"name":"Proceedings of the 73rd International Symposium on Molecular Spectroscopy","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79740397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A ROTATIONAL STUDY OF THE METHYL CARBAMATE-(H2O)n n=1,2 COMPLEXES: MICROWAVE SPECTRUM, INTERNAL ROTATION AND HYPERFINE STRUCTURE. 氨基甲酸甲酯-(H2O)n n=1,2配合物的旋转研究:微波光谱、内旋和超精细结构。

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RK09

P. Pinacho, J. López, Z. Kisiel, S. Blanco

引用次数: 0

APPROXIMATIONS FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY 高精度理论热化学近似

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RJ09

B. Welch, R. Dawes

{"title":"APPROXIMATIONS FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY","authors":"B. Welch, R. Dawes","doi":"10.15278/ISMS.2018.RJ09","DOIUrl":"https://doi.org/10.15278/ISMS.2018.RJ09","url":null,"abstract":"The Active Thermochemical Tables (ATcT) approach by Ruscica incorporates data for a large number of chemical species from a variety of sources (both experimental and theoretical) and derives a self-consistent network capable of making extremely accurate estimates of quantities such as temperature dependent enthalpies of formation. The network provides rigorous uncertainties, and since the values don’t rely on a single measurement or calculation, the provenance of each quantity is also obtained. To expand and improve the network it is desirable to have a reliable protocol such as the HEAT approachb for calculating accurate theoretical data. Anharmonic zero-point-energies are essential for accurate enthalpies of formation even at 0 K. Coupled Cluster based vibrational perturbation theory (VPT2) quickly becomes prohibitively expensive for larger, more chemically relevant molecules. Here we present benchmark work based upon testing the use of B3LYP and MP2 based VPT2 in-place of CCSD(T). The benchmark set includes some species from the original HEAT set, as well as some larger organic (CaHbOc) species. We also consider scaled harmonic zero-point-energies based upon recent workc with the B2PLYP double hybrid functional and comment on its outlook for the same benchmark set as the DFT and MP2 VPT2 approach. The derived methods are implemented in a fully automated computational workflow.","PeriodicalId":20670,"journal":{"name":"Proceedings of the 73rd International Symposium on Molecular Spectroscopy","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88189165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

OPTICAL SENSING OF ENVIRONMENTALLY HAZARDOUS HEAVY METALS (Cr3+, Pb2+, Zn2+)AND CANCER CELLS BY FUNCTIONALIZED CORE/SHELL QUANTUM DOTS 功能化核壳量子点对环境有害重金属(Cr3+， Pb2+， Zn2+)和癌细胞的光学传感

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RH05

Papia Chowdhury

引用次数: 0

ROTAMERS OF ISOPRENE: INFRARED SPECTROSCOPY IN HELIUM DROPLETS AND AB INITIO THERMOCHEMISTRY 异戊二烯的旋转体:氦滴中的红外光谱和从头算热化学

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RG03

P. Franke, G. Douberly

引用次数: 0

LASER INDUCED FLUORESCENCE (LIF) SPECTROSCOPY OF JET COOLED ThO 射流冷却ThO的激光诱导荧光(LIF)光谱

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/isms.2018.rj04

Joel R. Schmitz, M. Heaven

引用次数: 1

EXTRA HIGH ACCURACY FITTING OF THE PES FOR SUB-PERCENT CALCULATION OF INTENSITIES 超高精度拟合的类型，为亚百分比的计算强度

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/ISMS.2018.RJ07

O. Polyansky, N. Zobov, A. Kyuberis, Vladimir Yu. Makhnev, J. Tennyson

引用次数: 0

IN SITU CHEMICAL CHARACTERIZATION OF THE MOTILE TO SESSILE TRANSITION OF PSEDOMONAS AERUGINOSA COMMUNITIES 铜绿假单胞菌群落动态向固着转变的原位化学表征

Proceedings of the 73rd International Symposium on Molecular Spectroscopy Pub Date : 2018-06-21 DOI: 10.15278/isms.2018.rh08

Tianyuan Cao, P. Bohn, J. Shrout, Nameera F. Baig, K. Kramer, Nydia Morales-Soto

引用次数: 0