SOME SEMIEMPIRICAL QUANTUM-MECHANICAL CALCULATIONS FOR AMMONIA AND FOR DIIMIDE

被引:21
作者
WHELAND, GW
CHEN, PSK
机构
关键词
D O I
10.1063/1.1700856
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
收藏
页码:67 / 70
页数:4
相关论文
共 50 条
[31]   SEMIEMPIRICAL QUANTUM-MECHANICAL AND VANDERWAALS CONFORMATIONAL COMPUTATIONS ON AMINO TERMINAL PEPTIDES [J].
BOSSA, M ;
DAMIANI, A ;
FIDENZI, R ;
GIGLI, S ;
LANZI, L ;
LELI, R ;
RAMUNNI, G .
GAZZETTA CHIMICA ITALIANA, 1972, 102 (08) :657-672
[32]   QUANTUM-MECHANICAL SIMULATIONS OF WATER AND AMMONIA MOLECULES AND THEIR CLUSTERS [J].
CHENG, HP ;
BARNETT, RN ;
LANDMAN, U .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, :615-620
[33]   Quantum-mechanical calculations of chemical thermodynamics: Practice and limitations [J].
Cheng, HS ;
Parekh, VS ;
Mitchell, JW ;
Hayes, KS .
AICHE JOURNAL, 1997, 43 (08) :2153-2156
[34]   Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems [J].
Szefler, Beata ;
Diudea, Mircea V. .
MOLECULES, 2014, 19 (10) :15468-15506
[35]   SELECTION OF SPECTRUM OF INTERMEDIATE STATES IN QUANTUM-MECHANICAL CALCULATIONS [J].
GRUZDEV, PF ;
SHERSTYUK, AI .
IZVESTIYA AKADEMII NAUK SSSR SERIYA FIZICHESKAYA, 1977, 41 (12) :2477-2485
[36]   QUANTUM-MECHANICAL CALCULATIONS OF THE DYNAMIC POLARIZABILITY OF ATOMS AND MOLECULES [J].
KUKANOV, MA ;
MALYKHANOV, YB .
JOURNAL OF STRUCTURAL CHEMISTRY, 1986, 27 (01) :154-156
[37]   IMPORTANCE OF PARAMETRIZING CONSTRAINTS IN QUANTUM-MECHANICAL VARIATIONAL CALCULATIONS [J].
CHUNG, KT ;
BHATIA, AK .
PHYSICAL REVIEW A, 1992, 45 (03) :1449-1453
[38]   PRESSURE LINE SHAPE - SEMICLASSICAL AND QUANTUM-MECHANICAL CALCULATIONS [J].
CATTANI, M .
CANADIAN JOURNAL OF PHYSICS, 1973, 51 (13) :1388-1393
[39]   QUANTUM-MECHANICAL CLUSTER CALCULATIONS AND THE MOTT LITTLETON METHODOLOGY [J].
GRIMES, RW ;
CATLOW, CRA ;
STONEHAM, AM .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 :485-495
[40]   QUANTUM-MECHANICAL CALCULATIONS OF THE PROPERTIES OF LIQUID HE DROPLETS [J].
PIEPER, SC .
LECTURE NOTES IN PHYSICS, 1984, 198 :177-180