{"title":"LaX (X = Ge, As, Te)低洼态的扩散蒙特卡罗计算","authors":"Nagat Elkahwagy, A. Ismail","doi":"10.1139/cjp-2022-0152","DOIUrl":null,"url":null,"abstract":"The spectroscopic and molecular properties of the title molecules have been investigated by means of the diffusion Monte Carlo (DMC) method, to provide theoretical information for molecular species that are scarce in literature. To this aim, potential energy curves have been constructed for the selected dimers in neutral and anionic forms within DMC employing single determinant trial wave functions of orbitals obtained from density functional theory calculations. Bond length, transition energy, vibrational frequency, and electron affinity have been determined for each species. Results have been discussed and compared with their isovalents where available.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2023-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Diffusion Monte Carlo calculations on the low-lying states of LaX (X = Ge, As, Te)\",\"authors\":\"Nagat Elkahwagy, A. Ismail\",\"doi\":\"10.1139/cjp-2022-0152\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The spectroscopic and molecular properties of the title molecules have been investigated by means of the diffusion Monte Carlo (DMC) method, to provide theoretical information for molecular species that are scarce in literature. To this aim, potential energy curves have been constructed for the selected dimers in neutral and anionic forms within DMC employing single determinant trial wave functions of orbitals obtained from density functional theory calculations. Bond length, transition energy, vibrational frequency, and electron affinity have been determined for each species. Results have been discussed and compared with their isovalents where available.\",\"PeriodicalId\":9413,\"journal\":{\"name\":\"Canadian Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2023-03-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Canadian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1139/cjp-2022-0152\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Canadian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1139/cjp-2022-0152","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Diffusion Monte Carlo calculations on the low-lying states of LaX (X = Ge, As, Te)
The spectroscopic and molecular properties of the title molecules have been investigated by means of the diffusion Monte Carlo (DMC) method, to provide theoretical information for molecular species that are scarce in literature. To this aim, potential energy curves have been constructed for the selected dimers in neutral and anionic forms within DMC employing single determinant trial wave functions of orbitals obtained from density functional theory calculations. Bond length, transition energy, vibrational frequency, and electron affinity have been determined for each species. Results have been discussed and compared with their isovalents where available.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.