Pub Date : 2023-01-01DOI: 10.21883/os.2023.06.55911.121-23
И.Н. Долганова, А. К. Зотов, Л. П. Сафонова, К. И. Зайцев, В. Н. Курлов
The task of monitoring the condition of the tissue during its cryodestruction is extremely relevant for cryosurgery. Previously, the concept of a sapphire cryoprobe was proposed, which makes it possible to detect diffusely scattered light from a tissue during an ice ball formation. This probe combines the advantages of sapphire as a promising material for cryosurgery, as well as the possibility of assessing the depth of tissue freezing in the contact area. The use of several light source channels inside the applicator, spaced at different distances from the detector channel, makes it possible to analyze the scattering properties of the medium using the methods of diffusion theory. In this paper, we consider the influence of the position and number of analyzed source channels on the signals recorded by the detector channel and the determined effective scattering coefficient of a two-component medium consisting of an iceball and unfrozen tissue. Differences in the scattering coefficient obtained for various channel configurations are shown, as well as the advantages of analyzing a large number of channels to describe the effective properties of the medium with a complex iceball boundary.
{"title":"Определение эффективных рассеивающих свойств среды в процессе криодеструкции с помощью сапфирового криоаппликатора","authors":"И.Н. Долганова, А. К. Зотов, Л. П. Сафонова, К. И. Зайцев, В. Н. Курлов","doi":"10.21883/os.2023.06.55911.121-23","DOIUrl":"https://doi.org/10.21883/os.2023.06.55911.121-23","url":null,"abstract":"The task of monitoring the condition of the tissue during its cryodestruction is extremely relevant for cryosurgery. Previously, the concept of a sapphire cryoprobe was proposed, which makes it possible to detect diffusely scattered light from a tissue during an ice ball formation. This probe combines the advantages of sapphire as a promising material for cryosurgery, as well as the possibility of assessing the depth of tissue freezing in the contact area. The use of several light source channels inside the applicator, spaced at different distances from the detector channel, makes it possible to analyze the scattering properties of the medium using the methods of diffusion theory. In this paper, we consider the influence of the position and number of analyzed source channels on the signals recorded by the detector channel and the determined effective scattering coefficient of a two-component medium consisting of an iceball and unfrozen tissue. Differences in the scattering coefficient obtained for various channel configurations are shown, as well as the advantages of analyzing a large number of channels to describe the effective properties of the medium with a complex iceball boundary.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82250357","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.06.55913.104-23
М.Ю. Хмелева, К.А. Лаптинский, Т.А. Доленко
In this study carbon dots synthesized by the hydrothermal method and subsequent functionalization of the surface with carboxyl and hydroxyl groups were explored. As a result of studying the optical and colloidal properties of monofunctionalized carbon dots, a significant effect of the acidity of the nanoparticle environment on them was found. It has been found that for the photoluminescence quantum yield of carbon dots the greatest changes occur in the pH range from 2 to 5 for carbon dots with carboxyl surface groups and from 8 to 12 for carbon dots with hydroxyl groups. The mechanisms of the influence of surface functional groups on the photoluminescence of carbon dots with a change in the pH of the suspension are proposed.
{"title":"Влияние рН среды на свойства углеродных точек с различной функционализацией поверхности: размеры и квантовый выход фотолюминесценции","authors":"М.Ю. Хмелева, К.А. Лаптинский, Т.А. Доленко","doi":"10.21883/os.2023.06.55913.104-23","DOIUrl":"https://doi.org/10.21883/os.2023.06.55913.104-23","url":null,"abstract":"In this study carbon dots synthesized by the hydrothermal method and subsequent functionalization of the surface with carboxyl and hydroxyl groups were explored. As a result of studying the optical and colloidal properties of monofunctionalized carbon dots, a significant effect of the acidity of the nanoparticle environment on them was found. It has been found that for the photoluminescence quantum yield of carbon dots the greatest changes occur in the pH range from 2 to 5 for carbon dots with carboxyl surface groups and from 8 to 12 for carbon dots with hydroxyl groups. The mechanisms of the influence of surface functional groups on the photoluminescence of carbon dots with a change in the pH of the suspension are proposed.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"74 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77174261","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.04.55558.78-22
Л. Н. Пунтус, Е. А. Вараксина, K.А. Лысенко, Д. М. Ройтерштейн
Tris complexes of Ln3+ ions (Ln = La, Ce, Pr) with triphenyl-substituted cyclopentadienyl ligands were studied by optical spectroscopy. Emission of both 5d - 4f and 4f - 4f transitions was observed for Pr3+ complex. It was found that the strength of the crystal field formed by triphenyl-substituted cyclopentadienyl ligands in tris complexes is comparable to the case of sulfides, and as a result, red luminescence is observed for the Ce3+ compound. The quantum yield of photoluminescence is 20% for the latter.
{"title":"4f^n-4f-=SUP=-n-1-=/SUP=-d-переходы в оптических спектрах трис(1,2,4-трифенилциклопентадиенильных)-комплексов трехвалентных лантанидов","authors":"Л. Н. Пунтус, Е. А. Вараксина, K.А. Лысенко, Д. М. Ройтерштейн","doi":"10.21883/os.2023.04.55558.78-22","DOIUrl":"https://doi.org/10.21883/os.2023.04.55558.78-22","url":null,"abstract":"Tris complexes of Ln3+ ions (Ln = La, Ce, Pr) with triphenyl-substituted cyclopentadienyl ligands were studied by optical spectroscopy. Emission of both 5d - 4f and 4f - 4f transitions was observed for Pr3+ complex. It was found that the strength of the crystal field formed by triphenyl-substituted cyclopentadienyl ligands in tris complexes is comparable to the case of sulfides, and as a result, red luminescence is observed for the Ce3+ compound. The quantum yield of photoluminescence is 20% for the latter.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"46 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79918360","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.01.54541.4375-22
Ростислав Михайлович Архипов, А. В. Пахомов, Михаил Викторович Архипов, Николай Николаевич Розанов
Using the numerical solution of the system of equations for the amplitudes of bound states, together with the wave equation, we theoretically consider stopped polarization pulse superradiance upon excitation by a pair of half-period attosecond pulses in a thin layer of a five-level resonant medium, the parameters of which are the same as in a hydrogen atom. It is shown that in the case of a multilevel medium, at certain parameters of the exciting field, the superradiance pulse near the medium is also a single-cycle pulse, the shape of which is determined by the first time derivative of the stopped polarization pulse, as in the case when approximate low-level and classical models were used to describe the response of the medium.
{"title":"Сверхизлучение импульса остановленной поляризации в тонком слое пятиуровневой среды, возбуждаемой субцикловыми аттосекундными импульсами","authors":"Ростислав Михайлович Архипов, А. В. Пахомов, Михаил Викторович Архипов, Николай Николаевич Розанов","doi":"10.21883/os.2023.01.54541.4375-22","DOIUrl":"https://doi.org/10.21883/os.2023.01.54541.4375-22","url":null,"abstract":"Using the numerical solution of the system of equations for the amplitudes of bound states, together with the wave equation, we theoretically consider stopped polarization pulse superradiance upon excitation by a pair of half-period attosecond pulses in a thin layer of a five-level resonant medium, the parameters of which are the same as in a hydrogen atom. It is shown that in the case of a multilevel medium, at certain parameters of the exciting field, the superradiance pulse near the medium is also a single-cycle pulse, the shape of which is determined by the first time derivative of the stopped polarization pulse, as in the case when approximate low-level and classical models were used to describe the response of the medium.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79987689","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.01.54542.4040-22
М. А. Гирсова, Т. В. Антропова, Г. Ф. Головина, И. Н. Анфимова, Л. Н. Куриленко
The spectral-optical and luminescence properties of bismuth-containing composite materials based on matrices of high-silica porous glasses are investigated. Luminescence spectra, luminescence excitation spectra, infrared transmission spectra (8000–4000 cm-1) depending on the composition of different types of matrices and sintering atmosphere (nitrogen, argon) of bismuth-containing composite materials were examined. It was found that the samples of bismuth-containing composite materials are characterized by UV (λem = 350 nm), blue-green (λem = 410–550 nm) and orange-red (λem = 600–725 nm) luminescence due to the presence of various bismuth active centers. The analysis of the spectra obtained by near-infrared spectroscopy demonstrates the formation of Bi2+ dimers of bismuth and bismuth active centers associated with silicon.
{"title":"Влияние химического состава пористой матрицы и атмосферы спекания на люминесцентные свойства висмутсодержащих композиционных материалов","authors":"М. А. Гирсова, Т. В. Антропова, Г. Ф. Головина, И. Н. Анфимова, Л. Н. Куриленко","doi":"10.21883/os.2023.01.54542.4040-22","DOIUrl":"https://doi.org/10.21883/os.2023.01.54542.4040-22","url":null,"abstract":"The spectral-optical and luminescence properties of bismuth-containing composite materials based on matrices of high-silica porous glasses are investigated. Luminescence spectra, luminescence excitation spectra, infrared transmission spectra (8000–4000 cm-1) depending on the composition of different types of matrices and sintering atmosphere (nitrogen, argon) of bismuth-containing composite materials were examined. It was found that the samples of bismuth-containing composite materials are characterized by UV (λem = 350 nm), blue-green (λem = 410–550 nm) and orange-red (λem = 600–725 nm) luminescence due to the presence of various bismuth active centers. The analysis of the spectra obtained by near-infrared spectroscopy demonstrates the formation of Bi2+ dimers of bismuth and bismuth active centers associated with silicon.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80274407","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.01.54532.4083-22
Ю. С. Кузюткина, Н. Д. Паршина, Е. А. Романова, В. И. Кочубей, М. В. Суханов, Л А Кеткова, В. С. Ширяев
In the paper, results of measurements of the optical response of chalcogenide glasses of the Ga5Ge20Sb10Se65 composition doped with rare-earth ions Tb3+ or Dy3+, in the wavelength range of 0.7 – 1.5 μm by the method of IR spectroscopy are presented. Parameters characterizing the fundamental absorption band edge of the glasses - optical bandgap energy, Urbach tail parameter and weak absorption tail parameter - have been evaluated. It has been found that doping in low concentrations (up to 0.3 mass%) does not influence the optical bandgap energy and optical properties of the glasses in the range of the Urbach tail, but in the range of the weak absorption tail, optical response of the glasses depends on the activator concentration. Crystallization of the glasses produced by the direct melting method also depends on the activator concentration. In the glasses doped with Dy3+, absorption bands of the ion are located in the range of the weak absorption tail of the glass that makes possible energy transfer between the ions and the gap states of the charge carriers.
{"title":"Оптические свойства халькогенидных стекол системы Ga-Ge-Sb-Se, легированных ионами тербия и диспрозия, вблизи края полосы фундаментального поглощения","authors":"Ю. С. Кузюткина, Н. Д. Паршина, Е. А. Романова, В. И. Кочубей, М. В. Суханов, Л А Кеткова, В. С. Ширяев","doi":"10.21883/os.2023.01.54532.4083-22","DOIUrl":"https://doi.org/10.21883/os.2023.01.54532.4083-22","url":null,"abstract":"In the paper, results of measurements of the optical response of chalcogenide glasses of the Ga5Ge20Sb10Se65 composition doped with rare-earth ions Tb3+ or Dy3+, in the wavelength range of 0.7 – 1.5 μm by the method of IR spectroscopy are presented. Parameters characterizing the fundamental absorption band edge of the glasses - optical bandgap energy, Urbach tail parameter and weak absorption tail parameter - have been evaluated. It has been found that doping in low concentrations (up to 0.3 mass%) does not influence the optical bandgap energy and optical properties of the glasses in the range of the Urbach tail, but in the range of the weak absorption tail, optical response of the glasses depends on the activator concentration. Crystallization of the glasses produced by the direct melting method also depends on the activator concentration. In the glasses doped with Dy3+, absorption bands of the ion are located in the range of the weak absorption tail of the glass that makes possible energy transfer between the ions and the gap states of the charge carriers.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87578991","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.02.55015.1-23
Ю.С. Гулина, Р. А. Хмельницкий, О. Е. Ковальчук
An analysis of ray-tracing schemes in the mid-IR range through the main model forms of rough and polished diamonds used for determining content of basic defects based on optical absorption measurements has been carried out. It is shown that in the traditional transmission measurement scheme only a small fraction of the radiation incident on the crystal is detected due to refraction and scattering in many crystals, leading to decreasing of the signal-to-noise ratio and to narrowing of the signal levels dynamic range. Practical recommendations are given and optimal variants of ray-tracing schemes through the most characteristic crystal shapes are proposed. This makes it possible to detect the maximum fraction of the radiation transmitted through the crystal, and to implement effective measurements of optical absorption in a wide dynamic range to determine the concentrations of basic defects with a high signal-to-noise ratio.
{"title":"Оптимальные схемы трассировки лучей в среднем ИК диапазоне через основные модельные формы неограненных и ограненных алмазов","authors":"Ю.С. Гулина, Р. А. Хмельницкий, О. Е. Ковальчук","doi":"10.21883/os.2023.02.55015.1-23","DOIUrl":"https://doi.org/10.21883/os.2023.02.55015.1-23","url":null,"abstract":"An analysis of ray-tracing schemes in the mid-IR range through the main model forms of rough and polished diamonds used for determining content of basic defects based on optical absorption measurements has been carried out. It is shown that in the traditional transmission measurement scheme only a small fraction of the radiation incident on the crystal is detected due to refraction and scattering in many crystals, leading to decreasing of the signal-to-noise ratio and to narrowing of the signal levels dynamic range. Practical recommendations are given and optimal variants of ray-tracing schemes through the most characteristic crystal shapes are proposed. This makes it possible to detect the maximum fraction of the radiation transmitted through the crystal, and to implement effective measurements of optical absorption in a wide dynamic range to determine the concentrations of basic defects with a high signal-to-noise ratio.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84437908","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.03.55380.4572-22
В.П. Булычев, М.В. Бутурлимова, К. Г. Тохадзе
The frequencies and intensities for the vibrational bands of absorption spectra of hydrogen-bonded (D2CO)2 and D2CO∙∙∙DF dimers, two D2CO∙∙∙(DF)2 trimers and four (D2CO)2∙∙∙DF trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of spectral parameters were obtained using the vibrational second-order perturbation theory. The influence of hydrogen bonds on the spectral parameters was determined from comparison of the values calculated for monomers, dimers, and trimers in the same approximation. The data obtained were compared with the results of previous calculations of (H2CO)2 and H2CO∙∙∙HF dimers and H2CO∙∙∙(HF)2 and (H2CO)2∙∙∙HF trimers. It was shown that one D2CO∙∙∙(DF)2 trimer and two (D2CO)2∙∙∙DF trimers have significant binding energies and strong absorption bands, which makes them promising candidates for detection by spectroscopic methods.
{"title":"Изотопные эффекты в спектрах комплексов с водородными связями. Расчет колебательных спектров поглощения димеров (D-=SUB=-2-=/SUB=-CO)-=SUB=-2-=/SUB=- и D-=SUB=-2-=/SUB=-CO·sDF и тримеров D-=SUB=-2-=/SUB=-CO·s(DF)-=SUB=-2-=/SUB=- и (D-=SUB=-2-=/SUB=-CO)_2·sDF","authors":"В.П. Булычев, М.В. Бутурлимова, К. Г. Тохадзе","doi":"10.21883/os.2023.03.55380.4572-22","DOIUrl":"https://doi.org/10.21883/os.2023.03.55380.4572-22","url":null,"abstract":"The frequencies and intensities for the vibrational bands of absorption spectra of hydrogen-bonded (D2CO)2 and D2CO∙∙∙DF dimers, two D2CO∙∙∙(DF)2 trimers and four (D2CO)2∙∙∙DF trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of spectral parameters were obtained using the vibrational second-order perturbation theory. The influence of hydrogen bonds on the spectral parameters was determined from comparison of the values calculated for monomers, dimers, and trimers in the same approximation. The data obtained were compared with the results of previous calculations of (H2CO)2 and H2CO∙∙∙HF dimers and H2CO∙∙∙(HF)2 and (H2CO)2∙∙∙HF trimers. It was shown that one D2CO∙∙∙(DF)2 trimer and two (D2CO)2∙∙∙DF trimers have significant binding energies and strong absorption bands, which makes them promising candidates for detection by spectroscopic methods.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90029098","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.02.55001.13-23
Алексей Александрович Силаев, Алексей Андреевич Романов, Н. В. Введенский
The paper presents the derivation of an analytical expression for the current density of free electrons excited during tunneling gas ionization by an elliptically polarized pulse in the presence of a static electric field. The analytical calculation of the spectral components of the current density at the low- order odd and even harmonics of the laser pulse is in good agreement with the results of the numerical simulation.
{"title":"Аналитический расчёт плотности тока свободных электронов на низших гармониках ионизирующего эллиптически поляризованного лазерного импульса в присутствии постоянного электрического поля","authors":"Алексей Александрович Силаев, Алексей Андреевич Романов, Н. В. Введенский","doi":"10.21883/os.2023.02.55001.13-23","DOIUrl":"https://doi.org/10.21883/os.2023.02.55001.13-23","url":null,"abstract":"The paper presents the derivation of an analytical expression for the current density of free electrons excited during tunneling gas ionization by an elliptically polarized pulse in the presence of a static electric field. The analytical calculation of the spectral components of the current density at the low- order odd and even harmonics of the laser pulse is in good agreement with the results of the numerical simulation.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83419349","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}
Pub Date : 2023-01-01DOI: 10.21883/os.2023.07.56123.5259-23
В.П. Булычев, М.В. Бутурлимова
Equilibrium nuclear configurations of three dimers formed by the most stable conformer of a methyl formate molecule with a hydrogen fluoride molecule are calculated using the MP2/aug-cc-pVTZ quantum–chemical method and taking the basis set superposition error into account. The frequencies and intensities for the IR absorption bands of dimers are determined both in the harmonic and anharmonic approximations with the use of the second-order perturbation theory. The calculation method was tested in a calculation of the spectrum of an isolated methyl formate molecule and by comparison with experimental data. The changes in the geometrical parameters of monomers and the charges on atoms under the action of hydrogen bonds were analyzed. The shifts of vibrational frequencies of the monomers upon formation of dimers were calculated. The strongest absorption bands of dimers that can be used in detection of these complexes in spectroscopic experiments were determined.
{"title":"Расчет структуры и инфракрасных спектров поглощения водородно связанных комплексов метилформиата с фтористым водородом","authors":"В.П. Булычев, М.В. Бутурлимова","doi":"10.21883/os.2023.07.56123.5259-23","DOIUrl":"https://doi.org/10.21883/os.2023.07.56123.5259-23","url":null,"abstract":"Equilibrium nuclear configurations of three dimers formed by the most stable conformer of a methyl formate molecule with a hydrogen fluoride molecule are calculated using the MP2/aug-cc-pVTZ quantum–chemical method and taking the basis set superposition error into account. The frequencies and intensities for the IR absorption bands of dimers are determined both in the harmonic and anharmonic approximations with the use of the second-order perturbation theory. The calculation method was tested in a calculation of the spectrum of an isolated methyl formate molecule and by comparison with experimental data. The changes in the geometrical parameters of monomers and the charges on atoms under the action of hydrogen bonds were analyzed. The shifts of vibrational frequencies of the monomers upon formation of dimers were calculated. The strongest absorption bands of dimers that can be used in detection of these complexes in spectroscopic experiments were determined.","PeriodicalId":24059,"journal":{"name":"Оптика и спектроскопия","volume":"92 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83438297","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}
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