Density functional theory studies on molecular structure, vibrational spectra, AIM, HOMO-LUMO, electronic properties, and NBO analysis of benzoic acid monomer and dimer

  • Tan Trung Truong*, Thi Ngan Nguyen, Thi Thu Thuy Le, Ngoc Huong Nguyen
  • Phuong Dong Nguyen
Từ khóa: atom-in-molecule, benzoic acid, highest occupied molecular orbital-lowest unoccupied molecular orbital analysis, molecular electrostatic potential, natural bond orbital

Tóm tắt

In this study, the molecular structure, vibrational frequencies, and atom-in-molecule (AIM) analysis of the benzoic acid monomer and dimer were investigated...

Tác giả

Tan Trung Truong*, Thi Ngan Nguyen, Thi Thu Thuy Le, Ngoc Huong Nguyen

Dong Nai Technology University, 5 Nguyen Khuyen Street, Trang Dai Ward, Bien Hoa City, Dong Nai Province, Vietnam

Phuong Dong Nguyen

Department of Chemistry, Soongsil University, 369 Sangdo-ro, Dongjak-gu, Seoul, Korea

điểm /   đánh giá
Phát hành ngày
2023-06-15
In ra
Số. 2C (2023): JUNE 2023 . VOLUME 65 NUMBER 2
Chuyên mục
PHYSICAL SCIENCES