AB INITIO CALCULATIONS OF VITAMIN B12 COMPOUNDS
维生素 B12 化合物的从头计算
基本信息
- 批准号:7723144
- 负责人:
- 金额:$ 0.05万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:2008
- 资助国家:美国
- 起止时间:2008-08-01 至 2009-07-31
- 项目状态:已结题
- 来源:
- 关键词:CobalaminComputer Retrieval of Information on Scientific Projects DatabaseCouplingElectronicsFrequenciesFundingGrantHybridsInstitutionMetalsObject AttachmentPotential EnergyProcessRelative (related person)ResearchResearch PersonnelResourcesSourceSurfaceSystemUnited States National Institutes of HealthVitamin B 12basedaltonelectronic spectrananoparticleprogramsquantum chemistry
项目摘要
This subproject is one of many research subprojects utilizing the
resources provided by a Center grant funded by NIH/NCRR. The subproject and
investigator (PI) may have received primary funding from another NIH source,
and thus could be represented in other CRISP entries. The institution listed is
for the Center, which is not necessarily the institution for the investigator.
We are developing computations of Raman frequencies and intensities for Ag-cluster-molecule systems and for substituted-cobalamin molecules where vibronic coupling is important. Also we are calculating electronic spectra and bond breaking processes in the substituted-cobalamin molecules. Our plan is to first calculated optimized ground states ( DFT) and excited states (TD-DFT) of cobalamin molecules and the Ag-cluster-molecule systems and to calculate their normal mode coordinates and frequencies, using the Gaussian or ADF package of quantum chemistry programs. We will use the LANL2DZ double zeta basis set at the B3LYP hybrid functional level and/or the BP86 functional with nonlocal correlation and the TZVP basis set. Relative activity of the modes will be compared to relative experimental intensity results. We will calculate and compare both static and dynamic polarizabilities. Then we will calculate resonant Raman intensities using either the ADF or the Dalton quantum chemistry program by taking numerical derivatives of the dynamic polarizability tensor components with respect to the normal mode displacements. For molecules on metal-clusters (nanoparticles) and for substituted-cobalamins, we will calculate excited state potential energy surfaces , dipole transition moments, and oscillator strengths. Finally the effect of vibonic coupling will be investigated by calculating the electronic coupling constants.
这个子项目是众多研究子项目之一
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
RONALD L BIRKE其他文献
RONALD L BIRKE的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('RONALD L BIRKE', 18)}}的其他基金
AB INITIO CALCULATIONS OF VITAMIN B12 COMPOUNDS
维生素 B12 化合物的从头计算
- 批准号:
7956095 - 财政年份:2009
- 资助金额:
$ 0.05万 - 项目类别:
DFT CALCULATIONS FOR VITAMIN B12 COMPOUNDS AND REACTIONS
维生素 B12 化合物和反应的 DFT 计算
- 批准号:
7723164 - 财政年份:2008
- 资助金额:
$ 0.05万 - 项目类别:
AB INITIO CALCULATIONS OF VITAMIN B12 COMPOUNDS
维生素 B12 化合物的从头计算
- 批准号:
7601330 - 财政年份:2007
- 资助金额:
$ 0.05万 - 项目类别:
DFT CALCULATIONS FOR VITAMIN B12 COMPOUNDS AND REACTIONS
维生素 B12 化合物和反应的 DFT 计算
- 批准号:
7601369 - 财政年份:2007
- 资助金额:
$ 0.05万 - 项目类别:
AB INITIO CALCULATIONS OF VITAMIN B12 COMPOUNDS
维生素 B12 化合物的从头计算
- 批准号:
7181759 - 财政年份:2004
- 资助金额:
$ 0.05万 - 项目类别:
REACTION OF B12 COMPOUNDS WITH NITRIC OXIDE AND NITROUS OXIDE
B12 化合物与一氧化氮和一氧化二氮的反应
- 批准号:
6564533 - 财政年份:2002
- 资助金额:
$ 0.05万 - 项目类别:
REACTION OF B12 COMPOUNDS WITH NITRIC OXIDE AND NITROUS OXIDE
B12 化合物与一氧化氮和一氧化二氮的反应
- 批准号:
6418778 - 财政年份:2001
- 资助金额:
$ 0.05万 - 项目类别:
REACTION OF B12 COMPOUNDS WITH NITRIC OXIDE AND NITROUS OXIDE
B12 化合物与一氧化氮和一氧化二氮的反应
- 批准号:
6332518 - 财政年份:2000
- 资助金额:
$ 0.05万 - 项目类别:
REACTION OF B12 COMPOUNDS WITH NITRIC OXIDE AND NITROUS OXIDE
B12 化合物与一氧化氮和一氧化二氮的反应
- 批准号:
6301683 - 财政年份:2000
- 资助金额:
$ 0.05万 - 项目类别:
REACTION OF B12 COMPOUNDS WITH NITRIC OXIDE AND NITROUS OXIDE
B12 化合物与一氧化氮和一氧化二氮的反应
- 批准号:
6340956 - 财政年份:2000
- 资助金额:
$ 0.05万 - 项目类别: