MOLECULAR APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY FOR ENERGY DIFFERENCE CALCULATIONS - IONIZATION AND AUGER-SPECTRA OF F2

被引：52

作者：

SINHA, D ^{[1
]}

MUKHOPADHYAY, SK ^{[1
]}

PRASAD, MD ^{[1
]}

MUKHERJEE, D ^{[1
]}

机构：

[1] INDIAN ASSOC CULTIVAT SCI,DEPT PHYS CHEM,THEORY GRP,CALCUTTA 700032,W BENGAL,INDIA

来源：

CHEMICAL PHYSICS LETTERS | 1986年 / 125卷 / 03期

关键词：

D O I：

10.1016/0009-2614(86)87051-8

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：

引用

页码：213 / 217

页数：5

共 23 条

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[2] Computation of ionization potentials using the unitary group based open-shell coupled-cluster theory
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[3] SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY OF MOLECULAR SPECTRA .2. APPROXIMATE OPEN-SHELL THEORY
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[4] APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY USING AN EIGENVALUE-INDEPENDENT PARTITIONING TECHNIQUE - APPROXIMATE INCLUSION OF TRIPLES IN IP CALCULATIONS
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[J]. CHEMICAL PHYSICS LETTERS, 1989, 162 (4-5) : 393 - 398
[5] COMPUTATION OF IONIZATION-POTENTIALS USING THE UNITARY-GROUP BASED OPEN-SHELL COUPLED-CLUSTER THEORY
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[J]. CHEMICAL PHYSICS LETTERS, 1994, 231 (01) : 1 - 8
[6] Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei
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Gour, JR
Dean, DJ
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Papenbrock, T
[J]. NUCLEI AND MESOSCOPIC PHYSICS, 2005, 777 : 28 - 45
[7] ANALYTIC ENERGY GRADIENTS FOR OPEN-SHELL COUPLED-CLUSTER SINGLES AND DOUBLES (CCSD) CALCULATIONS USING RESTRICTED OPEN-SHELL HARTREE-FOCK (ROHF) REFERENCE FUNCTIONS
GAUSS, J
LAUDERDALE, WJ
STANTON, JF
WATTS, JD
BARTLETT, RJ
[J]. CHEMICAL PHYSICS LETTERS, 1991, 182 (3-4) : 207 - 215
[8] AN OPEN-SHELL SPIN-RESTRICTED COUPLED CLUSTER METHOD - APPLICATION TO IONIZATION-POTENTIALS IN N-2
RITTBY, M
BARTLETT, RJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (11): : 3033 - 3036
[9] COUPLED-CLUSTER OPEN-SHELL ANALYTIC GRADIENTS - IMPLEMENTATION OF THE DIRECT-PRODUCT DECOMPOSITION APPROACH IN ENERGY GRADIENT CALCULATIONS
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STANTON, JF
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (04): : 2623 - 2638
[10] THE OPEN-SHELL COUPLED-CLUSTER METHOD - EXCITATION-ENERGIES AND IONIZATION-POTENTIALS OF H2O
KALDOR, U
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (01): : 467 - 471

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