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51

Importance of multicenter bonding in the structure of Si3C3

Max Mühlhäuser, Georgios Froudakis, Aristides Zdetsis, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 649 KB

english, 1993

52

The chemi-ionization reaction O+CH→HCO++e−. Collinear OCH approach

Aristophanes Metropoulos, Bernd Engels, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 423 KB

english, 1993

53

Theoretical study of the n→π* transitions in hydrogen-bonded formaldehyde complexes

Yordanka Dimitrova, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 469 KB

english, 1994

54

Resonances in the integral elastic scattering cross section of ozone below 20 eV

Baljit K. Sarpal, Kurt Pfingst, Bernd M. Nestmann, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 593 KB

english, 1991

55

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

56

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

57

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

58

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

59

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

60

Ab initio investigation of the vibronic structure in the C2H spectrum: Spin-orbit splitting of the vibronic levels

Miljenko Perić, Willi Reuter, Sigrid D. Peyerimhoff

Journal:

Journal of Molecular Spectroscopy

Year:

1991

Language:

english

File:

PDF, 700 KB

english, 1991

61

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

62

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

63

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

64

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

65

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

66

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

67

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

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

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

76

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

77

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

78

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

79

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

80

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

81

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

82

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

83

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

84

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

85

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

86

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

87

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

88

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

89

Electronic structure of the radicals NF and NCI. I. Potential energy curves for NF

Marc Bettendorff, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 847 KB

english, 1985

90

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

91

Ab initio study of the spin—orbit splitting of the 3Pg ground state of the selenium atom

Toshio Matsushita, Christel M. Marian, Rainer Klotz, Bernd A. Hess, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 924 KB

english, 1985

92

Electronic structure of the radicals NF and NCI. II. Potential energy curves for NCI

Marc Bettendorff, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 845 KB

english, 1986

93

Theoretical study of radiative and predissociative processes in ArH and ArD

Marc C. Van Hemert, Helmut Dohmann, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.18 MB

english, 1986

94

Electronic structure of the radicals NF and NCl. III. The radiative lifetimes of the b1Σ+ and a1Δ states

Marc Bettendorff, Rainer Klotz, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.15 MB

english, 1986

95

Spin-forbidden transitions in the presence of an intersystem crossing: application to the b1Σ+ state in OH+

Regina de Vivie, Christel M. Marian, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.14 MB

english, 1987

96

Electronically excited states of chlorine monofluoride: A multi-reference configuration interaction study

Katherine Valenta Darvesh, Russell J. Boyd, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1988

Language:

english

File:

PDF, 703 KB

english, 1988

97

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

98

The electronic structure of the MgO molecule in ground and excited states

Helmar Thümmel, Rainer Klotz, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.07 MB

english, 1989

99

Potential curves and predissociation rates for the heavy species HBr2+ and DBr2+

Antonio Banichevich, Sigrid D. Peyerimhoff, Bernd A. Hess, Marc C. van Hemert

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 980 KB

english, 1991

100

An initio study of the cyclic, bridge-bonded and terminal-bonded isomers of P4S

Pablo J. Bruna, Sigrid D. Peyerimhoff

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 716 KB

english, 1991