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51

Ab initio configuration interaction study of the electronic spectrum of SiH+

Abani B. Sannigrahi, Robert J. Buenker, Gerhard Hirsch, Jian-ping Gu

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 498 KB

english, 1995

52

MRD-CI study of the electronic spectrum of Na2Cl

Z.-L. Cai, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 550 KB

english, 1995

53

Ab initio study of the electronic spectrum of the PO2 radical

Z.-L. Cai, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 479 KB

english, 1996

54

Theoretical study of the low-energy BiN spectrum

Aleksey B. Alekseyev, Heinz-Peter Liebermann, Robert J. Buenker, Gerhard Hirsch

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 531 KB

english, 1996

55

Accurate small split-valence 3-21SP and 4-22SP basis sets for the first-row atoms

Alexander V. Mitin, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 524 KB

english, 1996

56

Ab initio study of the photodissociation of ammonia

Ralf Runau, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1977

Language:

english

File:

PDF, 1.36 MB

english, 1977

57

Calculation of wavefunctions and frequencies for noninfinitesimal vibrations: Comparison of various methods using ab initio CI potential curves

Miljenko Perić, Ralf Runau, Joachim Römelt, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1979

Language:

english

File:

PDF, 1.38 MB

english, 1979

58

Calculated potential surfaces for the description of the emission spectrum of the C2H radical

Shing-Kuo Shih, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1979

Language:

english

File:

PDF, 802 KB

english, 1979

59

Theoretical integrated intensities for the 2ν2 and 2ν2-ν2 bands of HCN and DCN

G.C. Lie, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1982

Language:

english

File:

PDF, 554 KB

english, 1982

60

Is there a stable B2Π state for the CNO molecule?

Christel Marian, Bernd A. Hess, Sigrid Schöttke, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1987

Language:

english

File:

PDF, 549 KB

english, 1987

61

Ab initio investigation of the vibronic structure in the C2H spectrum: Calculation of vibronic energies and wavefunctions for various isotopomers

Miljenko Perić, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1991

Language:

english

File:

PDF, 1.28 MB

english, 1991

62

Ab initio study of the structure, isomers and vertical electronic spectrum of the formyl radical HCO

Pablo J. Bruna, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Journal of Molecular Structure

Year:

1976

Language:

english

File:

PDF, 1.23 MB

english, 1976

63

Structure and stability of the HFF and FHF radicals

Roderich Preuß, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Structure

Year:

1977

Language:

english

File:

PDF, 791 KB

english, 1977

64

MRD-CI calculations for the structure and stability of the hsin-hnsi isomers

Roderich Preuss, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Journal of Molecular Structure

Year:

1978

Language:

english

File:

PDF, 888 KB

english, 1978

65

Theoretical configuration interaction study of the vertical electronic spectrum of ethane

Lek Chantranupong, Gerhard Hirsch, Robert J. Buenker, Michael A. Dillon

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 792 KB

english, 1993

66

Non-empirical calculations on the rydberg states of ethylene

Ursula Fischbach, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1974

Language:

english

File:

PDF, 962 KB

english, 1974

67

Ab initio calculations on the electronic spectrum of ethane

Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 1.05 MB

english, 1975

68

All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene

Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 1.28 MB

english, 1975

69

Theoretical study of the vertical electronic spectrum of O2: Mixing of valence and Rydberg states

Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 1.48 MB

english, 1975

70

Theoretical study of the electronic spectrum of diimide by AB initio methods

Krishnaswamy Vasudevan, Sigrid D. Peyerimhoff, Robert J. Buenker, Wolf E. Kammer, Hsiang-lin Hsu

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 1.70 MB

english, 1975

71

Ab initio investigation of the HCO+ and COH+ molecule-ions: Structure and potential surfaces for dissociation in ground and excited states

Pablo J. Bruna, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 982 KB

english, 1975

72

Use of the Z+1-core analogy model: examples from the core-excitation spectra of CO2 and N2O

W.H.E. Schwarz, Robert J. Buenker

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 690 KB

english, 1976

73

Ab initio CI study of the electronic spectrum of acetone

Bernd Hess, Pablo J. Bruna, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 917 KB

english, 1976

74

Ab initio MRD-CI study of ethane: The 14–25 eV PES region and Rydberg states of positive ions

Adolf Richartz, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 669 KB

english, 1978

75

MRD-CI calculations for the vertical electronic spectrum of the hydroperoxyl radical

Shing-Kuo Shih, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 610 KB

english, 1978

76

Calculation of the vertical electronic spectrum of the nitrogen molecule using the mrd-ci method

Shing-Kuo Shih, Werner Butscher, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 1.04 MB

english, 1978

77

Ab initio SCF and CI study of the HCS+-CSH+ system: Potential surfaces for hydrogen abstraction and internuclear bending For ground and excited states and vertical spectrum for HCS+

Pablo J. Bruna, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 870 KB

english, 1978

78

A comparison of the ethylene ionization potentials obtained by the Green's function method and from CI calculations

Karl-Heinz Thunemann, Robert J. Buenker, Sigrid D. Peyerimhoff, Shing-Kuo Shih

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 454 KB

english, 1978

79

An SCF and MRD-CI study of the ground and excited states of the He + H2 system. I. Calculated potential surfaces

Joachim Römelt, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 1.40 MB

english, 1978

80

Calculation of the vertical electronic spectrum of propane

Adolf Richartz, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 802 KB

english, 1978

81

An SCF and MRD-CI study of the ground and excited states of the He + H2 system. II. Quenching of HD (1Σ+u) fluorescence and other energy transfer processes

Joachim Römelt, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 700 KB

english, 1979

82

An MRD-CI study of the vertical 1(π,π*) VN transition of ethylene using an AO basis with optimized Rydderg ndπ species and two se

Robert J. Buenker, Shing-Kuo Shih, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 1.38 MB

english, 1979

83

Ab initio MRD-CI potential surfaces for the low-lying states of the NH+2 molecular ion

Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 833 KB

english, 1979

84

Configuration interaction study of the electronic spectrum of furan

Karl-Heinz Thunemann, Robert J. Buenker, Werner Butscher

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 739 KB

english, 1980

85

Theoretical study of the core-ionized and various core-excited and shake-up states of acetylene and ethylene by ab initio MRD-CI methods

Andreas Barth, Robert J. Buenker, Sigrid D. Peyerimhoff, Werner Butscher

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 1.31 MB

english, 1980

86

Electronically excited and ionized states of the chlorine molecule

Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 1.32 MB

english, 1981

87

Ab initio MRD-CI study of the rydberg states of methylene

Joachim Römelt, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 898 KB

english, 1981

88

AB initio calculation of the zero-field splittings of the X3Σg− and B3Πg,i states of the S2 molecule

Bernd A. Hess, Robert J. Buenker, Christel M. Marian, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 573 KB

english, 1982

89

Clarification of the assignment of the electronic spectrum of hydrogen chloride based on ab initio cl calculations

Marc Bettendorff, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 1.52 MB

english, 1982

90

Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels

Miljenko Perić, Mirjana Mladenović, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 1.40 MB

english, 1983

91

The Ballik-Ramsay, Mulliken, Deslandres-d'Azambuja and Phillips systems in C2: a theoretical study of their electronic transition moments

Cary F. Chabalowski, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 1.19 MB

english, 1983

92

Matrix representation of the relativistic kinetic energy operator: Two-component variational procedure for the treatment of many-electron atoms and molecules

Robert J. Buenker, Praphull Chandra, Bernd A. Hess

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 884 KB

english, 1984

93

Ab initio study of the HNC → HCN isomerization. II. Calculation of the isomerization rate constant

Miljenko Peric, Mirjana Mladenović, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 1.38 MB

english, 1984

94

MRD CI study of the photodissociation of HO2 into OH(X2II) + O(3P, 1D)

Gabriel J. Vazquez, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.89 MB

english, 1985

95

MRD CI calculations on the asymmetric stretch potentials of H2O in the ground and the first seven singlet excited states

Giannoula Theodorakopoulos, Ioannis D. Petsalakis, Robert J. Buenker

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 931 KB

english, 1985

96

AB initio MRD CI potential curves, dipole moments and zero-field splittings for the X2Π ground states of the CF and CCl molecules

Bernd A. Hess, Robert J. Buenker

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 692 KB

english, 1986

97

Bond functions in molecular excited states: MRD CI calculations for the A3Σ+u, B3Πg and W3Δu states of N2

James S. Wright, V.J. Barclay, Robert J. Buenker

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 968 KB

english, 1987

98

Ab initio calculations for dipole-forbidden transitions in NBr: Radiative lifetimes of the b 1Σ+ and a 1Δ states

K. Bhanuprakash, Praphull Chandra, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 832 KB

english, 1989

99

MRD CI study of the electron affinity of HO2 and the photodetachment energy of HO2−

Gabriel J. Vazquez, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.04 MB

english, 1989

100

Ab initio CI calculation of the generalized oscillator strength for four transitions of the CO molecule

Lek Chantranupong, Gerhard Hirsch, K Bhanuprakash, Robert J. Buenker, Mineo Kimura, Michael A. Dillon

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 754 KB

english, 1992